5EB
Summary
| Name: | ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| Formula: | C26 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 469.573 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4S)-4-[[(2S)-2-(3-cyclopropylpropanoylamino)-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1ccccc1)(C(=O)NC(\C=C/C(=O)OCC)CC2C(NCC2)=O)NC(=O)CCC3CC3 |
| InChI | InChI | 1.03 | InChI=1S/C26H35N3O5/c1-2-34-24(31)13-11-21(17-20-14-15-27-25(20)32)28-26(33)22(16-19-6-4-3-5-7-19)29-23(30)12-10-18-8-9-18/h3-7,11,13,18,20-22H,2,8-10,12,14-17H2,1H3,(H,27,32)(H,28,33)(H,29,30)/t20-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | QRJJXRNUFIJDHO-BDTNDASRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC3CC3 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC3CC3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)CCC3CC3 |
