YVA
Summary
| Name: | ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
| Formula: | C28 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 493.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
| OpenEye OEToolkits | 2.0.7 | ethyl (4~{R})-4-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-(4-ethynylphenyl)prop-2-enoyl]amino]propanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C#Cc1ccc(cc1)/C=C/C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C28H35N3O5/c1-3-19-5-7-20(8-6-19)11-13-25(32)31-24(17-21-9-10-21)28(35)30-23(12-14-26(33)36-4-2)18-22-15-16-29-27(22)34/h1,5-8,11,13,21-24H,4,9-10,12,14-18H2,2H3,(H,29,34)(H,30,35)(H,31,32)/b13-11+/t22-,23+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | JMWBRPAKKKBHFQ-NQRMBFEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccc(cc3)C#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C |
