HIT ID: HIT212659623
Cas No: 2113650-04-5
分子式: C35H35ClN2O7
分子量: 631.12
常用名: BMS-1001 hydrochloride
氢键受体数 (HBA): 9
氢键供体数 (HBD): 3
LogP: 3.2376404
IUPAC: (2R)-2-[({2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}-5-methylphenyl}methyl)amino]-3-hydroxypropanoic acid hydrochloride
IUPAC: (2R)-2-[({2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}-5-methylphenyl}methyl)amino]-3-hydroxypropanoic acid hydrochloride
SMILES: Cl.Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc1cccc(c1C)-c1ccc2OCCOc2c1
SMILES: Cl.Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc1cccc(c1C)-c1ccc2OCCOc2c1
InChI key: VKDUZONDVBDCAX-VNUFCWELSA-N
