A1IUL
Summary
| Name: | 4-ethyl-~{N}-[[1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-butan-2-yl]carbamoyl]cyclopropyl]methyl]benzamide |
| Formula: | C29 H35 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 517.619 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-ethyl-~{N}-[[1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-butan-2-yl]carbamoyl]cyclopropyl]methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H35N5O4/c1-3-19-8-10-20(11-9-19)27(37)33-18-29(12-13-29)28(38)34-22(15-25(35)32-17-26(36)30-2)14-21-16-31-24-7-5-4-6-23(21)24/h4-11,16,22,31H,3,12-15,17-18H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,34,38)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | HVVBCHJCCVHPJR-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[C@@H](CC(=O)NCC(=O)NC)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[CH](CC(=O)NCC(=O)NC)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)CC(=O)NCC(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)NC(Cc3c[nH]c4c3cccc4)CC(=O)NCC(=O)NC |
