Summary
Name: | [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE |
Synonyms: | TL-3-093 |
Formula: | C25 H33 N3 O5 |
Formal charge: | 0 |
Formula weight: | 455.547 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S)-1-benzyl-2-hydroxyethyl]-L-valinamide |
OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)CO)C(NC(=O)C(NC(=O)OCc2ccccc2)C)C(C)C |
InChI | InChI | 1.02b | InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1/f/h26-28H |
InChIKey | InChI | 1.02b | QLOIOASGERKBSU-HQECFMBBDR |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2 |
SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](C)NC(=O)OCc2ccccc2 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(C)NC(=O)OCc2ccccc2 |