5E9
Summary
| Name: | ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| Formula: | C26 H36 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 489.58 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4S)-4-[[(2R,5S)-5-azanyl-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxidanylidene-heptanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(C(N)C(C)C)=O)(Cc1ccc(cc1)F)C(NC(/C=C\C(=O)OCC)CC2CCNC2=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H36FN3O5/c1-4-35-23(32)10-9-21(14-18-11-12-29-25(18)33)30-26(34)19(15-22(31)24(28)16(2)3)13-17-5-7-20(27)8-6-17/h5-10,16,18-19,21,24H,4,11-15,28H2,1-3H3,(H,29,33)(H,30,34)/t18-,19+,21+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | XNNMMJDBDBVGGO-HSJYVMOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](N)C(C)C)Cc2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)N |
