A1ESD
Summary
| Name: | 2-azanyl-N-[(2R)-1-[(3S)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide |
| Formula: | C31 H42 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 546.704 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-~{N}-[(2~{R})-1-[(3~{S})-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31+/m1/s1 |
| InChIKey | InChI | 1.06 | VQPFSIRUEPQQPP-NEEKEDPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)N(C)C(=O)[C@@]1(CCCN(C1)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | CN(C)N(C)C(=O)[C]1(CCCN(C1)C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N3CCC[C@@](C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N3CCCC(C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N |
