5EX
Summary
| Name: | ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| Formula: | C27 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 512.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4S)-4-[[(2S)-2-[[2-(cyclobutylmethylamino)-2-oxidanylidene-ethanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(CCC1)CNC(=O)C(NC(Cc2ccccc2)C(NC(CC3CCNC3=O)[C@H]=[C@H]C(OCC)=O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H36N4O6/c1-2-37-23(32)12-11-21(16-20-13-14-28-24(20)33)30-25(34)22(15-18-7-4-3-5-8-18)31-27(36)26(35)29-17-19-9-6-10-19/h3-5,7-8,11-12,19-22H,2,6,9-10,13-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | JXIYUFBHNQDFQS-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)C(=O)NCC3CCC3 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3 |
| 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)C(=O)NCC3CCC3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)NCC3CCC3 |
