P3N
Summary
| Name: | N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C32 H38 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 586.681 Da |
| Component type: | PEPTIDE-LIKE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(cc1)C)C(NC(=O)C(NC(=O)c2noc(c2)C)Cc3nc(no3)C(C)(C)C)CCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | OHMJOYZRJHYMAE-DQEYMECFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1onc(c1)C(=O)N[C@@H](Cc2onc(n2)C(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4 |
| SMILES | CACTVS | 3.370 | Cc1onc(c1)C(=O)N[CH](Cc2onc(n2)C(C)(C)C)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccc(C)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C |
