(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C31H48N4O6 — CID 21016324

About (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21016324) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21016324
• Molecular Formula: C31H48N4O6
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.36
• IUPAC Name: (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC1CCCCC1OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C31H48N4O6/c1-17-9-7-8-12-22(17)41-30(40)34-24(19-10-5-4-6-11-19)29(39)35-16-20-23(31(20,2)3)25(35)28(38)33-21(15-18-13-14-18)26(36)27(32)37/h17-25H,4-16H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)
• InChIKey: BSXDPYSPNPZVTJ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21016324) is (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC1CCCCC1OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.

What is the InChIKey of (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is BSXDPYSPNPZVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O6/c1-17-9-7-8-12-22(17)41-30(40)34-24(19-10-5-4-6-11-19)29(39)35-16-20-23(31(20,2)3)25(35)28(38)33-21(15-18-13-14-18)26(36)27(32)37/h17-25H,4-16H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40).

What are the key properties of (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 572.75 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21016324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).