KU5
Summary
| Name: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide |
| Synonyms: | SRI-30024 |
| Formula: | C25 H25 Cl N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 577.072 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-[2-(phenylsulfonyl)ethyl]-1~{H}-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N=2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H25ClN4O6S2/c26-17-9-4-5-11-19(17)37-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-38(35,36)16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | QBUADGUVTJBDDK-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CSc4ccccc4Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CSc4ccccc4Cl)O |
