6KF
Summary
| Name: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) |
| Formula: | C39 H44 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 676.804 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1 |
| InChIKey | InChI | 1.03 | CZFKLVIECPDWLQ-SQQYMZSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-] |
| SMILES | CACTVS | 3.385 | C[CH](CO)[CH](O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(cc2)c3ccccc3)NC(=O)[CH](Cc4ccccc4)N=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](CO)[C@@H]([C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-])O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(CO)C(C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)c3ccccc3)NC(=O)C(Cc4ccccc4)N=[N+]=[N-])O |
