A1AGS
Summary
| Name: | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| Formula: | C27 H36 F2 N4 O11 S |
| Formal charge: | 0 |
| Formula weight: | 662.657 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-5-oxidanylidene-pyrrolidin-2-yl]methoxycarbonylamino]-4-methyl-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 | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H36F2N4O11S/c1-14(2)9-18(24(36)31-19(25(37)45(39,40)41)11-16-7-8-30-23(16)35)32-26(38)42-13-17-4-6-22(34)33(17)12-15-3-5-20-21(10-15)44-27(28,29)43-20/h3,5,10,14,16-19,25,37H,4,6-9,11-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,38)(H,39,40,41)/t16-,17-,18-,19-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | ITFVOMQMGITEDI-WAMQXFNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[CH](C[CH]4CCNC4=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(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F |
