HIT ID: HIT218698620

Cas No: 1095179-01-3

分子式: C74H117N19O23S

分子量: 1672.92

常用名: (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-carboxypropanamido]acetamido}hexanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-{[(1S,2R)-1-{[(1S)-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propanoic acid, Rac1 Inhibitor W56

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-carboxypropanamido]acetamido}hexanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-{[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propanoic acid

SMILES: CSCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(O)=O

InChI key: IRORVMNZPUKWEX-YRMQSWGASA-N