Name: MS645
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666133
Cas No:2250091-96-2
常用名:MS645
IUPAC: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]-N-(10-{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}decyl)acetamide
IUPAC: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]-N-(10-{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}decyl)acetamide
InChI key:VFGPQYYCEGAFLY-UWXQCODUSA-N

分子式:C48H54Cl2N10O2S2
分子量:938.05
氢键供体数 (HBD):2
氢键受体数 (HBA):8
LogP:10.018326
SMILES:Cc1nnc2[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]3N=C(c4c(C)c(C)sc4-n4c(C)nnc34)c3ccc(Cl)cc3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:25,51|
SMILES:Cc1nnc2[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]3N=C(c4c(C)c(C)sc4-n4c(C)nnc34)c3ccc(Cl)cc3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:25,51|

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