tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid

C26H40N4O6 — CID 170458117

About tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid

tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid (PubChem CID 170458117) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 170458117
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid
• SMILES: CC1(C)C2CN(C(=O)C(C3CCCCC3)N(C(=O)O)C(C)(C)C)C(C(=O)NC3(C(=O)C(N)=O)CC3)C21
• InChI: InChI=1S/C26H40N4O6/c1-24(2,3)30(23(35)36)17(14-9-7-6-8-10-14)22(34)29-13-15-16(25(15,4)5)18(29)21(33)28-26(11-12-26)19(31)20(27)32/h14-18H,6-13H2,1-5H3,(H2,27,32)(H,28,33)(H,35,36)
• InChIKey: RWXSEXPOMOGDOZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 150.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid (CID 170458117) is tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid is CC1(C)C2CN(C(=O)C(C3CCCCC3)N(C(=O)O)C(C)(C)C)C(C(=O)NC3(C(=O)C(N)=O)CC3)C21.

What is the InChIKey of tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid?

The InChIKey is RWXSEXPOMOGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-24(2,3)30(23(35)36)17(14-9-7-6-8-10-14)22(34)29-13-15-16(25(15,4)5)18(29)21(33)28-26(11-12-26)19(31)20(27)32/h14-18H,6-13H2,1-5H3,(H2,27,32)(H,28,33)(H,35,36).

What are the key properties of tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid?

tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid has a molecular weight of 504.63 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 170458117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).