UQX
Summary
| Name: | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide |
| Formula: | C31 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 534.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-2-[(2~{R})-2-(1~{H}-indazol-5-ylcarbonylamino)-3-(3-methylphenyl)propanoyl]-~{N}-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | WOUFYINLHLQZCW-IXCJQBJRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1Cc2c(CN1C(=O)[CH](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)C[C@H](C(=O)N2Cc3c(c4ccccc4[nH]3)C[C@@H]2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CC(C(=O)N2Cc3c(c4ccccc4[nH]3)CC2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6 |
