tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate

C28H32Cl2N4O4 — CID 86625331

About tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 86625331) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate
• PubChem CID: 86625331
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate
• SMILES: Cc1c(C(=O)N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(O)cc1
• InChI: InChI=1S/C28H32Cl2N4O4/c1-16-24(26(36)31-22-7-5-6-8-23(22)32-27(37)38-28(2,3)4)33-25(20-14-9-17(29)15-21(20)30)34(16)18-10-12-19(35)13-11-18/h9-15,22-23,35H,5-8H2,1-4H3,(H,31,36)(H,32,37)/t22-,23+/m0/s1
• InChIKey: BDPCHRCPXAPJMZ-XZOQPEGZSA-N
• XLogP: 6.43
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate (CID 86625331) is tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate is Cc1c(C(=O)N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate?

The InChIKey is BDPCHRCPXAPJMZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-16-24(26(36)31-22-7-5-6-8-23(22)32-27(37)38-28(2,3)4)33-25(20-14-9-17(29)15-21(20)30)34(16)18-10-12-19(35)13-11-18/h9-15,22-23,35H,5-8H2,1-4H3,(H,31,36)(H,32,37)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 559.49 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86625331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).