XQ3
Summary
Name: | N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide |
Synonyms: | GSK1016790A |
Formula: | C28 H32 Cl2 N4 O6 S2 |
Formal charge: | 0 |
Formula weight: | 655.613 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide |
OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[4-[(2~{S})-2-[(2,4-dichlorophenyl)sulfonylamino]-3-oxidanyl-propanoyl]piperazin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-benzothiophene-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(c(Cl)c1)S(=O)(=O)NC(CO)C(=O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)c1cc2ccccc2s1 |
InChI | InChI | 1.06 | InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1 |
InChIKey | InChI | 1.06 | IVYQPSHHYIAUFO-VXKWHMMOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1sc2ccccc2c1)C(=O)N3CCN(CC3)C(=O)[C@H](CO)N[S](=O)(=O)c4ccc(Cl)cc4Cl |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1sc2ccccc2c1)C(=O)N3CCN(CC3)C(=O)[CH](CO)N[S](=O)(=O)c4ccc(Cl)cc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccccc4s3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccccc4s3 |