PRD_001071
Summary
| Name: | N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide |
| Formula: | C32 H41 N5 O5 |
| Formal charge: | 0 |
| Fomular weight: | 575.698 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | 02J, 02L, HPE, 02N |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000223 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | KVWOEKNSWWTEAJ-UIOOFZCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3 |
| SMILES | CACTVS | 3.370 | Cc1onc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C |
