3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C29H48N4O6 — CID 21015996

About 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21015996) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21015996
• Molecular Formula: C29H48N4O6
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.36
• IUPAC Name: 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C29H48N4O6/c1-8-12-19(23(34)24(30)35)31-25(36)22-20-18(29(20,6)7)15-33(22)26(37)21(17-13-10-9-11-14-17)32-27(38)39-16(2)28(3,4)5/h16-22H,8-15H2,1-7H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: LBOHKEGXLKJGDF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	2.92
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 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21015996) is 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O.

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

The InChIKey is LBOHKEGXLKJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-8-12-19(23(34)24(30)35)31-25(36)22-20-18(29(20,6)7)15-33(22)26(37)21(17-13-10-9-11-14-17)32-27(38)39-16(2)28(3,4)5/h16-22H,8-15H2,1-7H3,(H2,30,35)(H,31,36)(H,32,38).

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

3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 548.73 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-2-yl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21015996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).