HIT ID: HIT212711140
Cas No: 122402-38-4
分子式: C35H56ClN9O11
分子量: 814.34
常用名: Diacetylsplenopentin HCl
氢键受体数 (HBA): 14
氢键供体数 (HBD): 12
LogP: -4.2263303
IUPAC: (4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-6-acetamidohexanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid hydrochloride
IUPAC: (4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-6-acetamidohexanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid hydrochloride
SMILES: Cl.CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
SMILES: Cl.CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
InChI key: MAZFTYVMQDNCCO-WRRQFKQISA-N
