1.0 2020-03-10 16:59:27 UTC 2020-04-22 18:55:23 UTC BMDB0095993 BMDB95993 Neuromedin B (4-10) TRP-Ala-THR-gly-his-phe-met-NH2 (2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidate (2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidate (2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidic acid C40H53N11O8S 847.983 847.379928417 (2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid (2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid CSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N InChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1 MVOFLIKDVHKCBK-FVNKCRITSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 3-alkylindoles Alanine and derivatives Alpha amino acid amides Amphetamines and derivatives Aralkylamines Azacyclic compounds Carbonyl compounds Dialkylthioethers Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazoles Methionine and derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Phenylalanine and derivatives Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles Sulfenyl compounds Tryptamines and derivatives 3-alkylindole Alanine or derivatives Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Dialkylthioether Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Indole Indole or derivatives Methionine or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrole Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Sulfenyl compound Thioether Triptan Aromatic heteropolycyclic compounds logp 0.73 ALOGPS logs -4.98 ALOGPS logp -4 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic 12.86 ChemAxon iupac (2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid ChemAxon average_mass 847.983 ChemAxon mono_mass 847.379928417 ChemAxon smiles CSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N ChemAxon formula C40H53N11O8S ChemAxon inchi InChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1 ChemAxon inchikey MVOFLIKDVHKCBK-FVNKCRITSA-N ChemAxon polar_surface_area 309.4 ChemAxon refractivity 232.92 ChemAxon polarizability 88.34 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 11 ChemAxon donor_count 12 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 314122 Specdb::MsMs 314123 Specdb::MsMs 314124 Specdb::MsMs 359800 Specdb::MsMs 359801 Specdb::MsMs 359802 Specdb::MsMs 2287377 Specdb::MsMs 2287378 Specdb::MsMs 2287379 Specdb::MsMs 2647947 Specdb::MsMs 2647948 Specdb::MsMs 2647949 Specdb::NmrOneD 98438 Specdb::NmrOneD 98439 Specdb::NmrOneD 98440 Specdb::NmrOneD 98441 Specdb::NmrOneD 98442 Specdb::NmrOneD 98443 Specdb::NmrOneD 98444 Specdb::NmrOneD 98445 Specdb::NmrOneD 98446 Specdb::NmrOneD 98447 Specdb::NmrOneD 98448 Specdb::NmrOneD 98449 Specdb::NmrOneD 98450 Specdb::NmrOneD 98451 Specdb::NmrOneD 98452 Specdb::NmrOneD 98453 Specdb::NmrOneD 98454 Specdb::NmrOneD 98455 Specdb::NmrOneD 98456 Specdb::NmrOneD 98457 30776676 FDB029245 53481578