SDK
Summary
| Name: | 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE |
| Synonyms: | SYMMETRIC DIACYLAMINOETHYL KETONE |
| Formula: | C31 H42 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 582.688 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]-2-oxo-propyl]amino]-1-oxo-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | APGQPPIXNOCMOK-SVBPBHIXSA-N |
