Y9M
Summary
| Name: | N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide |
| Formula: | C38 H56 F N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 713.879 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-fluoranyl-~{N}-[(2~{S})-1-[[(2~{S},3~{S})-1-[[(2~{R})-1-[[(2~{S})-4-methoxy-1-[methyl-(phenylmethyl)amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-butan-2-yl]amino]-3-methyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4,4-dimethyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(Cc1ccccc1)C(=O)C(CCOC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)CC(C)(C)C)C(C)(C)O)C(C)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C38H56FN5O7/c1-24(27-18-14-11-15-19-27)30(42-35(48)31(38(6,7)50)43-33(46)28(39)22-37(3,4)5)34(47)40-25(2)32(45)41-29(20-21-51-9)36(49)44(8)23-26-16-12-10-13-17-26/h10-19,24-25,28-31,50H,20-23H2,1-9H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)/t24-,25+,28-,29-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | OULWYQHHPPQJBM-AZWKTQJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F)CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(=O)N(C)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | COCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccccc1)C(=O)N(C)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O)C(CC(C)(C)C)F |
