Name: BMS 180742
Rating: 5 (10 reviews)

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HIT ID:HIT212690419
Cas No:138828-04-3
常用名:BMS 180742
别名:BMS-180742, BMS180742
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-cyclohexylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-4-carboxy-2-[(2S)-2-(3-carboxypropanamido)-3-phenylpropanamido]butanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-cyclohexylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-4-carboxy-2-[(2S)-2-(3-carboxypropanamido)-3-phenylpropanamido]butanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}butanoic acid
InChI key:FQJMDZBACZEDKY-VMIARKKQSA-N

分子式:C67H93N11O22
分子量:1404.536
氢键供体数 (HBD):15
氢键受体数 (HBA):22
LogP:-0.9726457
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(O)=O

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