N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H41N5O5 — CID 67585687

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 67585687) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 67585687
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=C(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C26H41N5O5/c1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h14-18,20H,1,8-12H2,2-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)
• InChIKey: UMWYCTDDHPTHFS-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	1.45
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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 67585687) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(C)NC(=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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UMWYCTDDHPTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h14-18,20H,1,8-12H2,2-7H3,(H2,27,33)(H,29,34)(H2,28,30,36).

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

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 1.45, 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-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 67585687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).