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

C45H70N8O9S — CID 20805587

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

2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 20805587) has the molecular formula C45H70N8O9S and a molecular weight of 899.17 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 20805587
• Molecular Formula: C45H70N8O9S
• Molecular Weight: 899.17 g/mol
• Exact Mass: 898.50
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-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)NCC2CCCCC2)cc1)c1nccn1C
• InChI: InChI=1S/C45H70N8O9S/c1-7-14-35(49-42(56)36(25-29(2)3)50-43(57)39(32-17-12-9-13-18-32)52-45(59)62-28-30(4)5)40(55)44(58)47-27-37(54)51-38(41-46-23-24-53(41)6)33-19-21-34(22-20-33)63(60,61)48-26-31-15-10-8-11-16-31/h19-24,29-32,35-36,38-39,48H,7-18,25-28H2,1-6H3,(H,47,58)(H,49,56)(H,50,57)(H,51,54)(H,52,59)
• InChIKey: OMZXDUQFIDTCTM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 235.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.17
LogP ≤ 5	4.32
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-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 20805587) is 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-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)NCC2CCCCC2)cc1)c1nccn1C.

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

The InChIKey is OMZXDUQFIDTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N8O9S/c1-7-14-35(49-42(56)36(25-29(2)3)50-43(57)39(32-17-12-9-13-18-32)52-45(59)62-28-30(4)5)40(55)44(58)47-27-37(54)51-38(41-46-23-24-53(41)6)33-19-21-34(22-20-33)63(60,61)48-26-31-15-10-8-11-16-31/h19-24,29-32,35-36,38-39,48H,7-18,25-28H2,1-6H3,(H,47,58)(H,49,56)(H,50,57)(H,51,54)(H,52,59).

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

2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 899.17 g/mol, XLogP of 4.32, 23 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-[[1-[[1-[[2-[[[4-(cyclohexylmethylsulfamoyl)phenyl]-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 20805587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).