HIT ID: HIT212710760
Cas No: 134143-28-5
分子式: C48H74N12O22
分子量: 1171.182
常用名: Glaspimod
氢键受体数 (HBA): 24
氢键供体数 (HBD): 18
LogP: -12.728484
IUPAC: (2S)-6-amino-2-[(2S,7S)-7-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-2,7-bis[(2S)-3-carboxy-2-[(2S)-4-carboxy-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]propanamido]heptanamido]hexanoic acid
IUPAC: (2S)-6-amino-2-[(2S,7S)-7-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-2,7-bis[(2S)-3-carboxy-2-[(2S)-4-carboxy-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]propanamido]heptanamido]hexanoic acid
SMILES: NCCCC[C@H](NC(=O)[C@H](CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(O)=O
SMILES: NCCCC[C@H](NC(=O)[C@H](CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(O)=O
InChI key: CNYIEQNFOBBXCP-CJMGQXRASA-N
