Cdr1.ame(17-22)

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Basic information

CAS: 187826-35-3
Standard SMILES: C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: OJSUUMUPWDYEGR-RGCWYCIXSA-N
Molecular formula: C51H77N13O15S2
Average molar mass: 1,176.4 g/mol
Monoisotopic mass: 1,175.51035115

Names & identifiers

Preferred name: Cdr1.ame(17-22)
IUPAC: (2S)-2-[[(4R,7S,10S,13S,16R,19S,22S,25R)-7,10-bis(4-aminobutyl)-13-(3-amino-3-oxopropyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-22-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Names & synonyms

CDR1.AME(17-22)187826-35-3DTXSID00172094L-Tyrosine, L-phenylalanyl-L-cysteinyl-L-threonyl-L-alanyl-L-seryl-L-glutaminyl-L-lysyl-L-lysyl-L-cysteinyl-, cyclic (2==>9)-disulfideN-[(4R,7S,10S,13S,16R,19S,22S,25R)-7,10-Bis(4-aminobutyl)-13-(3-amino-3-oxopropyl)-22-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-25-(L-phenylalanylamino)-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carbonyl]-L-tyrosine

Database identifiers

CAS: 187826-35-3
PubChem CID: 474053
DTXSID: DTXSID00172094

Properties

Computed structural properties

XLogP: -4.9
Topological polar surface area: 532 Å²
Hydrogen bond donors: 17
Hydrogen bond acceptors: 20
Rotatable bonds: 22
Heavy atoms: 81
Formal charge: 0
Complexity: 2,110

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Compound notes

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