2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

C41H64N8O9S — CID 20805588

About 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 20805588) has the molecular formula C41H64N8O9S and a molecular weight of 845.08 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 20805588
• Molecular Formula: C41H64N8O9S
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.45
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(c1ccc(S(=O)(=O)NC(C)C)cc1)c1nccn1C
• InChI: InChI=1S/C41H64N8O9S/c1-9-13-31(44-38(52)32(22-25(2)3)45-39(53)35(28-14-11-10-12-15-28)47-41(55)58-24-26(4)5)36(51)40(54)43-23-33(50)46-34(37-42-20-21-49(37)8)29-16-18-30(19-17-29)59(56,57)48-27(6)7/h16-21,25-28,31-32,34-35,48H,9-15,22-24H2,1-8H3,(H,43,54)(H,44,52)(H,45,53)(H,46,50)(H,47,55)
• InChIKey: ZTMBTEBWGUEGEN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 235.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 20805588) is 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is CCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(c1ccc(S(=O)(=O)NC(C)C)cc1)c1nccn1C.

What is the InChIKey of 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is ZTMBTEBWGUEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N8O9S/c1-9-13-31(44-38(52)32(22-25(2)3)45-39(53)35(28-14-11-10-12-15-28)47-41(55)58-24-26(4)5)36(51)40(54)43-23-33(50)46-34(37-42-20-21-49(37)8)29-16-18-30(19-17-29)59(56,57)48-27(6)7/h16-21,25-28,31-32,34-35,48H,9-15,22-24H2,1-8H3,(H,43,54)(H,44,52)(H,45,53)(H,46,50)(H,47,55).

What are the key properties of 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 845.08 g/mol, XLogP of 3.14, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-cyclohexyl-2-[[4-methyl-1-[[1-[[2-[[(1-methylimidazol-2-yl)-[4-(propan-2-ylsulfamoyl)phenyl]methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 20805588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).