624
Summary
| Name: | 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE |
| Formula: | C24 H28 Cl2 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 579.502 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-(3,4-dichlorophenyl)-6-oxo-5-(propan-2-ylamino)pyrimidin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(NC(C)C)C2=O)c3ccc(Cl)c(Cl)c3)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)NC1=CN=C(N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3 |
| SMILES | CACTVS | 3.341 | CC(C)NC1=CN=C(N(CC(=O)N[CH](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | LJLKTQRJOBRXIB-KRWDZBQOSA-N |
