N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H41N5O5 — CID 91606157

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 91606157) has the molecular formula C25H41N5O5 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 91606157
• Molecular Formula: C25H41N5O5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.31
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCNC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C25H41N5O5/c1-7-27-23(35)29-19(24(2,3)4)22(34)30-12-14-16(25(14,5)6)17(30)21(33)28-15(18(31)20(26)32)11-13-9-8-10-13/h13-17,19H,7-12H2,1-6H3,(H2,26,32)(H,28,33)(H2,27,29,35)
• InChIKey: NHGBMHGNHYCUKN-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
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 N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 91606157) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCNC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NHGBMHGNHYCUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O5/c1-7-27-23(35)29-19(24(2,3)4)22(34)30-12-14-16(25(14,5)6)17(30)21(33)28-15(18(31)20(26)32)11-13-9-8-10-13/h13-17,19H,7-12H2,1-6H3,(H2,26,32)(H,28,33)(H2,27,29,35).

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 91606157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).