G81
Summary
| Name: | ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE |
| Formula: | C25 H37 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 475.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (4R)-4-{[N-(tert-butoxycarbonyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C25H37N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-10,18-20H,5,11-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | CUCJJUOQGSQGLL-ZCNNSNEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C |
