Name: Folate-MS432
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584990
Cas No:2769735-56-8
常用名:Folate-MS432
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-({[1-(5-{[(3R,5S)-1-[(2S)-2-[11-({3-[({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}formamido)oxy]propyl}amino)undecanamido]-3,3-dimethylbutanoyl]-5-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-3-yl]oxy}-5-oxopentyl)-1H-1,2,3-triazol-4-yl]methyl}carbamoyl)butanoic acid
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-({[1-(5-{[(3R,5S)-1-[(2S)-2-[11-({3-[({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}formamido)oxy]propyl}amino)undecanamido]-3,3-dimethylbutanoyl]-5-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-3-yl]oxy}-5-oxopentyl)-1H-1,2,3-triazol-4-yl]methyl}carbamoyl)butanoic acid
InChI key:XPXBOJCDLYUMCO-WXWGOGOJSA-N

分子式:C77H94F3IN18O12S
分子量:1679.67
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)OC(=O)CCCCn1cc(CNC(=O)CC[C@H](NC(=O)c2ccc(NCc3c[nH]c4nc(N)nc(=O)c4n3)cc2)C(O)=O)nn1)c1ccc(cc1)-c1scnc1C
SMILES:C[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)OC(=O)CCCCn1cc(CNC(=O)CC[C@H](NC(=O)c2ccc(NCc3c[nH]c4nc(N)nc(=O)c4n3)cc2)C(O)=O)nn1)c1ccc(cc1)-c1scnc1C

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