3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H57N5O7S — CID 21016417

About 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 21016417) has the molecular formula C34H57N5O7S and a molecular weight of 679.93 g/mol. Its IUPAC name is 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 21016417
• Molecular Formula: C34H57N5O7S
• Molecular Weight: 679.93 g/mol
• Exact Mass: 679.40
• IUPAC Name: 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C34H57N5O7S/c1-10-11-17-23(27(40)29(42)35-18-19-47(45,46)33(5,6)7)36-28(41)26-24-22(34(24,8)9)20-39(26)30(43)25(21-15-13-12-14-16-21)37-31(44)38-32(2,3)4/h10,21-26H,1,11-20H2,2-9H3,(H,35,42)(H,36,41)(H2,37,38,44)
• InChIKey: TZACSZNAERNXTO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 21016417) is 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)C(C)(C)C.

What is the InChIKey of 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is TZACSZNAERNXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N5O7S/c1-10-11-17-23(27(40)29(42)35-18-19-47(45,46)33(5,6)7)36-28(41)26-24-22(34(24,8)9)20-39(26)30(43)25(21-15-13-12-14-16-21)37-31(44)38-32(2,3)4/h10,21-26H,1,11-20H2,2-9H3,(H,35,42)(H,36,41)(H2,37,38,44).

What are the key properties of 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 679.93 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 21016417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).