N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide

C29H47N5O5 — CID 123999500

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 123999500) has the molecular formula C29H47N5O5 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 123999500
• Molecular Formula: C29H47N5O5
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.36
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CC(C)=C1CC2CN(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)C12
• InChI: InChI=1S/C29H47N5O5/c1-15(2)18-13-17-14-34(26(38)23(28(3,4)5)32-27(39)33-29(6,7)8)21(20(17)18)25(37)31-19(22(35)24(30)36)12-16-10-9-11-16/h16-17,19-21,23H,9-14H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)
• InChIKey: JWMUDMMTMPLTRD-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 123999500) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)=C1CC2CN(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)C12.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is JWMUDMMTMPLTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O5/c1-15(2)18-13-17-14-34(26(38)23(28(3,4)5)32-27(39)33-29(6,7)8)21(20(17)18)25(37)31-19(22(35)24(30)36)12-16-10-9-11-16/h16-17,19-21,23H,9-14H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39).

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 2.41, 8 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-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 123999500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).