3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H40N4O4 — CID 163819669

About 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163819669) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 163819669
• Molecular Formula: C26H40N4O4
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.30
• IUPAC Name: 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC(C)(C)CC1=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C26H40N4O4/c1-14(31)28-21(24(2,3)4)23(34)30-13-17-19(26(17,7)8)20(30)22(33)29-16(12-27)9-15-10-25(5,6)11-18(15)32/h15-17,19-21H,9-11,13H2,1-8H3,(H,28,31)(H,29,33)
• InChIKey: NUHOPUWKOQMYLN-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163819669) is 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC(C)(C)CC1=O)C2(C)C)C(C)(C)C.

What is the InChIKey of 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NUHOPUWKOQMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-14(31)28-21(24(2,3)4)23(34)30-13-17-19(26(17,7)8)20(30)22(33)29-16(12-27)9-15-10-25(5,6)11-18(15)32/h15-17,19-21H,9-11,13H2,1-8H3,(H,28,31)(H,29,33).

What are the key properties of 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163819669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).