1.0 2020-03-10 16:59:05 UTC 2020-04-22 18:55:15 UTC BMDB0095972 BMDB95972 Dynorphin A (6-8) (2R,3R)-2-{[(2S)-2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoate C18H37N9O4 443.5443 443.296850717 (2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid (2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid CC[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C(O)=O InChI=1S/C18H37N9O4/c1-3-10(2)13(16(30)31)27-15(29)12(7-5-9-25-18(22)23)26-14(28)11(19)6-4-8-24-17(20)21/h10-13H,3-9,19H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12+,13-/m1/s1 BHSYMWWMVRPCPA-FVCCEPFGSA-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 Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Aliphatic acyclic compounds logp -3.46 ALOGPS logs -3.45 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 3.62 ChemAxon pka_strongest_basic 12.18 ChemAxon iupac (2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid ChemAxon average_mass 443.5443 ChemAxon mono_mass 443.296850717 ChemAxon smiles CC[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C(O)=O ChemAxon formula C18H37N9O4 ChemAxon inchi InChI=1S/C18H37N9O4/c1-3-10(2)13(16(30)31)27-15(29)12(7-5-9-25-18(22)23)26-14(28)11(19)6-4-8-24-17(20)21/h10-13H,3-9,19H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12+,13-/m1/s1 ChemAxon inchikey BHSYMWWMVRPCPA-FVCCEPFGSA-N ChemAxon polar_surface_area 245.32 ChemAxon refractivity 135.54 ChemAxon polarizability 48.14 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 17091 Specdb::CMs 40018 Specdb::CMs 156543 Specdb::NmrOneD 98098 Specdb::NmrOneD 98099 Specdb::NmrOneD 98100 Specdb::NmrOneD 98101 Specdb::NmrOneD 98102 Specdb::NmrOneD 98103 Specdb::NmrOneD 98104 Specdb::NmrOneD 98105 Specdb::NmrOneD 98106 Specdb::NmrOneD 98107 Specdb::NmrOneD 98108 Specdb::NmrOneD 98109 Specdb::NmrOneD 98110 Specdb::NmrOneD 98111 Specdb::NmrOneD 98112 Specdb::NmrOneD 98113 Specdb::NmrOneD 98114 Specdb::NmrOneD 98115 Specdb::NmrOneD 98116 Specdb::NmrOneD 98117 Specdb::MsMs 303841 Specdb::MsMs 303842 Specdb::MsMs 303843 Specdb::MsMs 346873 Specdb::MsMs 346874 Specdb::MsMs 346875 Specdb::MsMs 2749399 Specdb::MsMs 2749400 Specdb::MsMs 2749401 Specdb::MsMs 2933331 Specdb::MsMs 2933332 Specdb::MsMs 2933333 FDB029212 30776663 53481551 169292