FWI
Summary
| Name: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid |
| Formula: | C23 H38 N4 O10 S |
| Formal charge: | 0 |
| Formula weight: | 562.634 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1 |
| InChIKey | InChI | 1.03 | WDYXMIZDWOFVQK-HTCLRFROSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C |
