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  3. HIT220912986
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HIT220912986
 sdf 文件
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HIT220912986
  • HIT ID:HIT220912986
  • Cas No:
  • 常用名:(2S)-2-[(2R,3S)-2-[(2S)-2-cyclopentyl-2-[(4-phenoxyphenyl)formamido]acetamido]-3-methylpentanamido]-6-(diethylamino)-N-[(1S)-2-hydroxy-1-[(prop-2-yn-1-yl)carbamoyl]ethyl]hexanamide; acetic acid
    常用名:(2S)-2-[(2R,3S)-2-[(2S)-2-cyclopentyl-2-[(4-phenoxyphenyl)formamido]acetamido]-3-methylpentanamido]-6-(diethylamino)-N-[(1S)-2-hydroxy-1-[(prop-2-yn-1-yl)carbamoyl]ethyl]hexanamide; acetic acid
  • IUPAC:(2S)-2-[(2R,3S)-2-[(2S)-2-cyclopentyl-2-[(4-phenoxyphenyl)formamido]acetamido]-3-methylpentanamido]-6-(diethylamino)-N-[(1S)-2-hydroxy-1-[(prop-2-yn-1-yl)carbamoyl]ethyl]hexanamide; acetic acid
    IUPAC:(2S)-2-[(2R,3S)-2-[(2S)-2-cyclopentyl-2-[(4-phenoxyphenyl)formamido]acetamido]-3-methylpentanamido]-6-(diethylamino)-N-[(1S)-2-hydroxy-1-[(prop-2-yn-1-yl)carbamoyl]ethyl]hexanamide; acetic acid
  • InChI key:InChIKey=XXWXNUURGVDUGB-WGQUCNLWSA-N
  • 分子式:C44H64N6O9
  • 分子量:821.029
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC(O)=O.CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)NCC#C
    SMILES:CC(O)=O.CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)NCC#C
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