GQQ
Summary
| Name: | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide |
| Formula: | C29 H44 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 588.762 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H44N6O5S/c1-19(2)14-24(34-28(37)25(15-20(3)4)35-29(38)26-18-31-11-12-32-26)27(36)33-23(10-13-41(5,39)40)16-21-6-8-22(17-30)9-7-21/h6-9,11-12,18-20,23-25H,10,13-17,30H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)/t23-,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | COXIIRGPLZWLTL-DSITVLBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2 |
