KBY
Summary
| Name: | N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine |
| Formula: | C34 H43 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 669.851 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine |
| OpenEye OEToolkits | 2.0.6 | 2-[[(3~{R})-4-(4-~{tert}-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]phenyl]carbonylamino]butanoyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | POBZRCRFILRWTQ-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Sc2ccc(cc2C(=O)N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(Sc2ccc(cc2C(=O)N[CH](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)NC(Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC |
