tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C36H54N6O6 — CID 20711395

About tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 20711395) has the molecular formula C36H54N6O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 20711395
• Molecular Formula: C36H54N6O6
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.41
• IUPAC Name: tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC1CCN(C(=O)C(C2CCCCC2)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1
• InChI: InChI=1S/C36H54N6O6/c1-25-17-19-41(20-18-25)32(44)30(27-15-11-8-12-16-27)42-21-29(37-24-42)39-31(43)28(23-47-22-26-13-9-7-10-14-26)38-33(45)36(5,6)40-34(46)48-35(2,3)4/h7,9-10,13-14,21,24-25,27-28,30H,8,11-12,15-20,22-23H2,1-6H3,(H,38,45)(H,39,43)(H,40,46)
• InChIKey: JXMMLCAZKMNOCY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 20711395) is tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC1CCN(C(=O)C(C2CCCCC2)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is JXMMLCAZKMNOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O6/c1-25-17-19-41(20-18-25)32(44)30(27-15-11-8-12-16-27)42-21-29(37-24-42)39-31(43)28(23-47-22-26-13-9-7-10-14-26)38-33(45)36(5,6)40-34(46)48-35(2,3)4/h7,9-10,13-14,21,24-25,27-28,30H,8,11-12,15-20,22-23H2,1-6H3,(H,38,45)(H,39,43)(H,40,46).

What are the key properties of tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 666.86 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20711395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).