T0D
Summary
| Name: | (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide |
| Formula: | C26 H38 Cl N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 604.113 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-1-(acetyloxy)-2-[(N-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-1-acetyloxy-2-[[(2~{S})-2-[[2-(3-chlorophenyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)=O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H38ClN3O9S/c1-15(2)11-20(30-25(34)38-14-26(4,5)18-7-6-8-19(27)13-18)23(33)29-21(12-17-9-10-28-22(17)32)24(39-16(3)31)40(35,36)37/h6-8,13,15,17,20-21,24H,9-12,14H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36,37)/t17-,20-,21-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | VMQGICNJRCGQME-COFNMNJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](OC(C)=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](OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl |
