REM
Summary
| Name: | Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide |
| Synonyms: | remikiren |
| Formula: | C33 H50 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 630.838 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-butan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)C2CC2)Cc3cncn3)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)[S](=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)C4CC4 |
| SMILES | CACTVS | 3.341 | CC(C)(C)[S](=O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2[nH]cnc2)C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CC3CCCCC3)C(C(C4CC4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | UXIGZRQVLGFTOU-VQXQMPIVSA-N |
