Name: HAEGTFT acetate(926018-95-3 free base)
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212661586
Cas No:
常用名:HAEGTFT acetate(926018-95-3 free base)
常用名:HAEGTFT acetate(926018-95-3 free base)
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-4-[({[(1R,2R)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid; acetic acid
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-4-[({[(1R,2R)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid; acetic acid
InChI key:IOGUQTQPKUEFLH-FXWHAICVSA-N

分子式:C35H51N9O14
分子量:821.842
氢键供体数 (HBD):12
氢键受体数 (HBA):14
LogP:-9.020118
SMILES:CC(O)=O.[H][C@](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
SMILES:CC(O)=O.[H][C@](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

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