A1ISK
Summary
| Name: | methyl 2-[(1S,2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propyl]-1,3-thiazole-4-carboxylate |
| Formula: | C31 H43 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 645.767 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 2-[(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propyl]-1,3-thiazole-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H43N5O8S/c1-17(2)13-22(34-28(40)24(18(3)4)36-31(42)44-15-19-9-7-6-8-10-19)27(39)33-21(14-20-11-12-32-26(20)38)25(37)29-35-23(16-45-29)30(41)43-5/h6-10,16-18,20-22,24-25,37H,11-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,36,42)/t20-,21-,22-,24?,25+/m0/s1 |
| InChIKey | InChI | 1.06 | VXGLAHXNQFYSAB-ZLCZASCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1csc(n1)[C@@H](O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)c1csc(n1)[CH](O)[CH](C[CH]2CCNC2=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](c2nc(cs2)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(c2nc(cs2)C(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3 |
