Daaccal

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Basic information

CAS: 103614-06-8
Standard SMILES: CN[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C=S)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HZVKGQPGVYVRKU-XOFRUKGJSA-N
Molecular formula: C51H81N19O10S2
Average molar mass: 1,184.4 g/mol
Monoisotopic mass: 1,183.5855222

Names & identifiers

Preferred name: Daaccal
IUPAC: (2R)-N-[(2S)-1-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylidenepropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
English name: dynorphin A amide (1-9), Cys(2)-Cys(5)-MeArg(7)-Leu(8)-
Molecular formula: C51H81N19O10S2
Molecular weight: 1184.44014

Names & synonyms

Daaccal103614-06-82-Cys-5-cys-7-mearg-8-leu-dynorphin A (1-9)-NH2Dynorphin A amide (1-9), cys(2)-cys(5)-mearg(7)-leu(8)-DTXSID50145950Dynorphin A amide (1-9), cysteinyl(2)-cysteinyl(5)-methylarginyl(7)-leucine(8)-RefChem:919595DTXCID5068441L-Argininamide, L-tyrosyl-D-cysteinylglycyl-L-phenylalanyl-L-cysteinyl-L-arginyl-N2-methyl-L-arginyl-D-leucyl-, cyclic (2-5)-disulfide(S)-N-((2S,5S,11S,14R,17S,21S,24R)-2-amino-11-benzyl-17,21-bis(3-guanidinopropyl)-1-(4-hydroxyphenyl)-14-(mercaptomethyl)-26-methyl-3,6,9,12,15,18,20,23-octaoxo-5-thioformyl-4,7,10,13,16,19,22-heptaazaheptacosan-24-yl)-5-guanidino-2-(methylamino)pentanamideL-Tyrosyl-3-sulfanylidene-D-alanylglycyl-L-phenylalanyl-L-cysteinyl-N~5~-(diaminomethylidene)-N-[(2S)-5-[(diaminomethylidene)amino]-2-{[N~5~-(diaminomethylidene)-N~2~-methyl-L-ornithyl-D-leucyl]amino}pentanoyl]-L-ornithinamide

Database identifiers

CAS

Properties

Computed structural properties

XLogP: -3
Topological polar surface area: 534 Å²
Hydrogen bond donors: 18
Hydrogen bond acceptors: 17
Rotatable bonds: 37
Heavy atoms: 82
Formal charge: 0
Complexity: 2,180

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Compound notes

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