A1BKV
Summary
| Name: | N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| Formula: | C24 H27 Cl2 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 536.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-1-[2-[2,2-bis(chloranyl)ethanoyl]-2-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC=CC=C1CN(NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[NH]1)C(=O)C(Cl)Cl |
| InChI | InChI | 1.06 | InChI=1S/C24H27Cl2N5O5/c1-13(2)10-17(29-22(33)18-11-15-16(28-18)7-4-8-19(15)36-3)23(34)30-31(24(35)20(25)26)12-14-6-5-9-27-21(14)32/h4-9,11,13,17,20,28H,10,12H2,1-3H3,(H,27,32)(H,29,33)(H,30,34)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | XAQBZJZQCBKCJV-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H](C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)NC(=O)c2cc3c([nH]2)cccc3OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)NC(=O)c2cc3c([nH]2)cccc3OC |
