G83
Summary
| Name: | ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE |
| Formula: | C36 H48 N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 680.788 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | ethyl (4R)-4-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]-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)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C36H48N4O9/c1-5-47-30(41)17-16-27(21-26-18-19-37-32(26)43)38-33(44)28(20-24-12-8-6-9-13-24)39-34(45)29(22-31(42)49-36(2,3)4)40-35(46)48-23-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t26-,27+,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | DAQSBCFYXOITIO-CRNKYVSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 |
