Name: MS83
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584979
Cas No:2762181-19-9
常用名:MS83
IUPAC:ethyl (3S)-3-{7-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}acetamido)ethoxy]-1-methyl-1H-1,2,3-benzotriazol-5-yl}-3-(4-methyl-3-{[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepin-2-yl]methyl}phenyl)propanoate
IUPAC:ethyl (3S)-3-{7-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}acetamido)ethoxy]-1-methyl-1H-1,2,3-benzotriazol-5-yl}-3-(4-methyl-3-{[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepin-2-yl]methyl}phenyl)propanoate
InChI key:IELFRNBYIDDQHB-QZNHJORUSA-N

分子式:C52H55ClN10O8S2
分子量:1047.64
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCCNC(=O)CNC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)c2n(C)nnc2c1
SMILES:CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCCNC(=O)CNC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)c2n(C)nnc2c1

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