1.0 2020-03-10 16:59:11 UTC 2020-04-22 18:55:17 UTC BMDB0095977 BMDB95977 Dynorphin B (6-9) Arg-arg-GLN-phe (2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoate C26H43N11O6 605.6897 605.339778163 (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1 YTMBNLHIDIKJIU-HCXYKTFWSA-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 Alpha amino acid amides Amino acids Amphetamines and derivatives Carbonyl compounds Carboximidamides Carboxylic acids Glutamine and derivatives Guanidines Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acyl Fatty amide Glutamine or derivatives Guanidine Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Aromatic homomonocyclic compounds logp -3.30 ALOGPS logs -3.61 ALOGPS logp -7 ChemAxon pka_strongest_acidic -0.27 ChemAxon pka_strongest_basic 12.73 ChemAxon iupac (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid ChemAxon average_mass 605.6897 ChemAxon mono_mass 605.339778163 ChemAxon smiles N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C26H43N11O6 ChemAxon inchi InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1 ChemAxon inchikey YTMBNLHIDIKJIU-HCXYKTFWSA-N ChemAxon polar_surface_area 318.5 ChemAxon refractivity 187.41 ChemAxon polarizability 62.93 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 14 ChemAxon donor_count 13 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 98198 Specdb::NmrOneD 98199 Specdb::NmrOneD 98200 Specdb::NmrOneD 98201 Specdb::NmrOneD 98202 Specdb::NmrOneD 98203 Specdb::NmrOneD 98204 Specdb::NmrOneD 98205 Specdb::NmrOneD 98206 Specdb::NmrOneD 98207 Specdb::NmrOneD 98208 Specdb::NmrOneD 98209 Specdb::NmrOneD 98210 Specdb::NmrOneD 98211 Specdb::NmrOneD 98212 Specdb::NmrOneD 98213 Specdb::NmrOneD 98214 Specdb::NmrOneD 98215 Specdb::NmrOneD 98216 Specdb::NmrOneD 98217 Specdb::MsMs 320080 Specdb::MsMs 320081 Specdb::MsMs 320082 Specdb::MsMs 367393 Specdb::MsMs 367394 Specdb::MsMs 367395 Specdb::MsMs 2710328 Specdb::MsMs 2710329 Specdb::MsMs 2710330 Specdb::MsMs 2994998 Specdb::MsMs 2994999 Specdb::MsMs 2995000 Specdb::CMs 24441 Specdb::CMs 40020 Specdb::CMs 476878 Specdb::CMs 476879 Specdb::CMs 476880 Specdb::CMs 476881 Specdb::CMs 476882 Specdb::CMs 476883 Specdb::CMs 476884 Specdb::CMs 476885 Specdb::CMs 476886 Specdb::CMs 476887 Specdb::CMs 476888 Specdb::CMs 476889 Specdb::CMs 476890 Specdb::CMs 476891 Specdb::CMs 476892 Specdb::CMs 476893 Specdb::CMs 476894 Specdb::CMs 476895 Specdb::CMs 476896 Specdb::CMs 476897 Specdb::CMs 476898 Specdb::CMs 476899 Specdb::CMs 476900 53481557 FDB029217 30776664