4B5
Summary
| Name: | N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide |
| Formula: | C39 H52 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 672.853 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.9.2 | tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2)CC(C)C)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | MURCDOXDAHPNRQ-OWIQAHIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O |
