Name: XY028-133
Rating: 5 (10 reviews)

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HIT ID:HIT212672220
Cas No:2229974-73-4
常用名:XY028-133
IUPAC:(2S,4R)-1-[(2S)-2-(7-{4-[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]piperazin-1-yl}-7-oxoheptanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(7-{4-[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]piperazin-1-yl}-7-oxoheptanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
InChI key:MWVNDEBEHBRZEC-WWTLGBROSA-N

分子式:C53H67N11O7S
分子量:1002.25
氢键供体数 (HBD):4
氢键受体数 (HBA):13
LogP:4.868
SMILES:CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCN(CC3)C(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)nc2n(C2CCCC2)c1=O
SMILES:CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCN(CC3)C(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)nc2n(C2CCCC2)c1=O

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