YN0
Summary
| Name: | tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate |
| Formula: | C38 H49 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 639.827 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[4-[2-[(2~{S})-1-(3-~{tert}-butylphenyl)-6-oxidanylidene-piperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C38H49N5O4/c1-23-34(24(2)47-41-23)25-15-20-31-30(21-25)40-35(43(31)28-18-16-27(17-19-28)39-36(45)46-38(6,7)8)32-13-10-14-33(44)42(32)29-12-9-11-26(22-29)37(3,4)5/h9,11-12,15,20-22,27-28,32H,10,13-14,16-19H2,1-8H3,(H,39,45)/t27-,28+,32-/m0/s1 |
| InChIKey | InChI | 1.06 | XCKDYTZQUKRVJL-NGKQEFFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5c6cccc(c6)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5c6cccc(c6)C(C)(C)C |
