QZM
Summary
| Name: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide |
| Synonyms: | SJ000986192 |
| Formula: | C25 H28 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 496.512 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [2-(5-hydroxy-4-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[2-[4-[2-(3-methoxy-4-oxidanyl-phenyl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1OC)CCNC(=O)C3=C(C(=O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H28N4O7/c1-25(2,29-24(34)36-14-16-7-5-4-6-8-16)23-27-19(20(31)22(33)28-23)21(32)26-12-11-15-9-10-17(30)18(13-15)35-3/h4-10,13,30-31H,11-12,14H2,1-3H3,(H,26,32)(H,29,34)(H,27,28,33) |
| InChIKey | InChI | 1.03 | WQZBRTOQONTBPI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O |
| SMILES | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3 |
