QQL
Summary
| Name: | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide |
| Formula: | C24 H33 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 487.549 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H33N5O6/c1-14(2)11-19(28-24(32)20-13-17-18(27-20)5-4-6-21(17)35-3)23(31)26-16(8-10-29(33)34)12-15-7-9-25-22(15)30/h4-6,13-16,19,27H,7-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t15-,16+,19-/m0/s1 |
| InChIKey | InChI | 1.06 | FFTZSDWTZYJKTH-FCEWJHQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC[N+]([O-])=O)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@@H]1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC |
