U3Y
Summary
| Name: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
| Formula: | C23 H24 N10 O5 S |
| Formal charge: | 0 |
| Formula weight: | 552.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-2-[(2~{R},4~{S})-4-[[(4~{S})-1-methyl-2,6-bis(oxidanylidene)-1,3-diazinan-4-yl]carbonylamino]-1-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonyl-pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | SYFLGRBSBZONAM-OFQRWUPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=O)N5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C(=O)N5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1csc(n1)C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=O)N5)C |
