6KG
Summary
| Name: | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide |
| Formula: | C37 H54 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 662.862 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-cyclohexyl-~{N}-[(2~{S})-1-[[(2~{R},3~{S},4~{S})-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | OENPGYKZUFVMPA-DZPCQTFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC2CCCCC2)NC(=O)[CH](Cc3ccccc3)N=[N+]=[N-])[CH](O)[CH](C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC2CCCCC2)NC(=O)C(Cc3ccccc3)N=[N+]=[N-] |
