BFO
Summary
| Name: | benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate |
| Formula: | C35 H43 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 633.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate |
| OpenEye OEToolkits | 1.7.2 | (phenylmethyl) (2S)-5-[[(2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoyl]amino]-2-[[(2S)-2-(naphthalen-2-ylmethoxycarbonylamino)propanoyl]amino]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(C(C)CC)C(O)C(=O)NCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc3cc2ccccc2cc3)C |
| InChI | InChI | 1.03 | InChI=1S/C35H43N3O8/c1-4-23(2)29(20-39)31(40)33(42)36-18-10-15-30(34(43)45-21-25-11-6-5-7-12-25)38-32(41)24(3)37-35(44)46-22-26-16-17-27-13-8-9-14-28(27)19-26/h5-9,11-14,16-17,19-20,23-24,29-31,40H,4,10,15,18,21-22H2,1-3H3,(H,36,42)(H,37,44)(H,38,41)/t23-,24-,29-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | TYMGDBRPOJUXRJ-WRYWSPJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccc2ccccc2c1)C(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](C=O)[CH](O)C(=O)NCCC[CH](NC(=O)[CH](C)NC(=O)OCc1ccc2ccccc2c1)C(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)[C@H](C=O)[C@H](C(=O)NCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccc3ccccc3c2)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)C(C=O)C(C(=O)NCCCC(C(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccc3ccccc3c2)O |
