HIT ID: HIT212709505
Cas No: 147820-47-1
分子式: C58H78N10O15
分子量: 1155.317
常用名: HBV Seq1 aa:18-27
氢键受体数 (HBA): 16
氢键供体数 (HBD): 12
LogP: -3.071364
IUPAC: (3S)-3-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}propanoic acid
IUPAC: (3S)-3-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}propanoic acid
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
InChI key: WPDJAEURSVPNPM-HKFFZEPVSA-N
