1.0 2020-03-10 16:59:29 UTC 2020-04-22 18:55:24 UTC BMDB0095995 BMDB95995 Neuromedin C 1-8 Gastrin releasing peptide (18-25) GRP (18-25) NMC1-8 (2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate C39H53N15O9 875.9332 875.415068369 (3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid (3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid 157623-03-5 CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1 GGPOKZDOZLSFCF-CTQSJLOZSA-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 Asparagine and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazoles Monoalkylamines N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Substituted pyrroles Tryptamines and derivatives Valine and derivatives 3-alkylindole Alanine or derivatives Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Aromatic heteropolycyclic compound Asparagine or derivatives Azacycle Azole Benzenoid Carbonyl group Carboxamide group Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Indole Indole or derivatives 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 Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrole Secondary carboxylic acid amide Substituted pyrrole Triptan Valine or derivatives Aromatic heteropolycyclic compounds logp -0.39 ALOGPS logs -4.68 ALOGPS logp -9.6 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic 12.81 ChemAxon iupac (3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid ChemAxon average_mass 875.9332 ChemAxon mono_mass 875.415068369 ChemAxon smiles CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N ChemAxon formula C39H53N15O9 ChemAxon inchi InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1 ChemAxon inchikey GGPOKZDOZLSFCF-CTQSJLOZSA-N ChemAxon polar_surface_area 391.03 ChemAxon refractivity 242.84 ChemAxon polarizability 88.77 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 14 ChemAxon donor_count 15 ChemAxon physiological_charge 2 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 290596 Specdb::MsMs 290597 Specdb::MsMs 290598 Specdb::MsMs 330307 Specdb::MsMs 330308 Specdb::MsMs 330309 Specdb::MsMs 2665003 Specdb::MsMs 2665004 Specdb::MsMs 2665005 Specdb::MsMs 3016287 Specdb::MsMs 3016288 Specdb::MsMs 3016289 Specdb::NmrOneD 98478 Specdb::NmrOneD 98479 Specdb::NmrOneD 98480 Specdb::NmrOneD 98481 Specdb::NmrOneD 98482 Specdb::NmrOneD 98483 Specdb::NmrOneD 98484 Specdb::NmrOneD 98485 Specdb::NmrOneD 98486 Specdb::NmrOneD 98487 Specdb::NmrOneD 98488 Specdb::NmrOneD 98489 Specdb::NmrOneD 98490 Specdb::NmrOneD 98491 Specdb::NmrOneD 98492 Specdb::NmrOneD 98493 Specdb::NmrOneD 98494 Specdb::NmrOneD 98495 Specdb::NmrOneD 98496 Specdb::NmrOneD 98497 30776678 FDB029247 53481580