KT-333 ammonium
HIT218848383
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HIT ID: HIT218848383
Cas No: 2839758-34-6
分子式: C60H77ClN11O14PS
分子量: 1274.82
常用名: KT-333 ammonium
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: ammonium hydrogen (2-{[(5S,8S,10aR)-3-acetyl-8-{[(2S)-4-carbamoyl-1-[2-chloro-3-(3-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}propyl)phenoxy]butan-2-yl]carbamoyl}-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indole-5-carbonyl)phosphonate
IUPAC: ammonium hydrogen (2-{[(5S,8S,10aR)-3-acetyl-8-{[(2S)-4-carbamoyl-1-[2-chloro-3-(3-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}propyl)phenoxy]butan-2-yl]carbamoyl}-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indole-5-carbonyl)phosphonate
SMILES: [NH4+].[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(C)=O)NC(=O)c1cc2cc(ccc2[nH]1)C(=O)P(O)([O-])=O)C(=O)N[C@@H](CCC(N)=O)COc1cccc(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(cc2)-c2scnc2C)C(C)(C)C)c1Cl
SMILES: [NH4+].[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(C)=O)NC(=O)c1cc2cc(ccc2[nH]1)C(=O)P(O)([O-])=O)C(=O)N[C@@H](CCC(N)=O)COc1cccc(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(cc2)-c2scnc2C)C(C)(C)C)c1Cl
InChI key: JIYKXEYTTBFNJP-BGVAWFLRSA-N
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