HIT ID: HIT217618497
Cas No: 189696-01-3
分子式: C53H64N10O19
分子量: 1145.146
常用名: Mca-YVADAP-Lys(Dnp)-OH
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-[(2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]propanamido]-3-methylbutanamido]propanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-6-[(2,4-dinitrophenyl)amino]hexanoic acid
IUPAC: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-[(2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]propanamido]-3-methylbutanamido]propanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-6-[(2,4-dinitrophenyl)amino]hexanoic acid
SMILES: COc1ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCNc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc(=O)oc2c1
SMILES: COc1ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCNc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc(=O)oc2c1
InChI key: XLXKHBNLWUCNOC-XUFBPUFYSA-N
