HIT ID: HIT212876078
Cas No: 219138-21-3
分子式: C27H38N6O12
分子量: 638.631
常用名: Ac-Ile-Glu-Thr-Asp-pNA
氢键受体数 (HBA): 12
氢键供体数 (HBD): 8
LogP: -1.2883693
IUPAC: (4S)-4-{[(1S,2R)-1-{[(1S)-2-carboxy-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S,3S)-2-acetamido-3-methylpentanamido]butanoic acid
IUPAC: (4S)-4-{[(1S,2R)-1-{[(1S)-2-carboxy-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S,3S)-2-acetamido-3-methylpentanamido]butanoic acid
SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccc(cc1)[N+]([O-])=O
SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccc(cc1)[N+]([O-])=O
InChI key: FHURKTIGZAIQGR-BQCLNCLCSA-N
