Q56
Summary
| Name: | N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C25 H33 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 535.61 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-hydroxy-2-[(N-{[(naphthalen-2-yl)methoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-(naphthalen-2-ylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H33N3O8S/c1-15(2)11-20(28-25(32)36-14-16-7-8-17-5-3-4-6-18(17)12-16)23(30)27-21(24(31)37(33,34)35)13-19-9-10-26-22(19)29/h3-8,12,15,19-21,24,31H,9-11,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t19-,20-,21-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | KLDKNBLMZUYYLD-CIEVZJJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[CH](C[CH]3CCNC3=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]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCc2ccc3ccccc3c2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccc3ccccc3c2 |
