VQR
Summary
| Name: | methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
| Formula: | C24 H35 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 461.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H35N3O6/c1-16(2)13-20(27-24(31)33-15-17-7-5-4-6-8-17)23(30)26-19(9-10-21(28)32-3)14-18-11-12-25-22(18)29/h4-8,16,18-20H,9-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | JGJNNQJIGUGNAT-UFYCRDLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.385 | COC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C[C@@H]1CCNC1=O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CCC(=O)OC)CC1CCNC1=O)NC(=O)OCc2ccccc2 |
