4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide

C31H38N4O4 — CID 68887279

About 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide

4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68887279) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide
• PubChem CID: 68887279
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NC2(C(=O)N3CCC4C3C(=O)CN4C(=O)Cc3cccnc3)CCCCC2)cc1
• InChI: InChI=1S/C31H38N4O4/c1-30(2,3)23-11-9-22(10-12-23)28(38)33-31(14-5-4-6-15-31)29(39)34-17-13-24-27(34)25(36)20-35(24)26(37)18-21-8-7-16-32-19-21/h7-12,16,19,24,27H,4-6,13-15,17-18,20H2,1-3H3,(H,33,38)
• InChIKey: KTBPSSVSJDCOOV-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide (CID 68887279) is 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide is CC(C)(C)c1ccc(C(=O)NC2(C(=O)N3CCC4C3C(=O)CN4C(=O)Cc3cccnc3)CCCCC2)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?

The InChIKey is KTBPSSVSJDCOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-30(2,3)23-11-9-22(10-12-23)28(38)33-31(14-5-4-6-15-31)29(39)34-17-13-24-27(34)25(36)20-35(24)26(37)18-21-8-7-16-32-19-21/h7-12,16,19,24,27H,4-6,13-15,17-18,20H2,1-3H3,(H,33,38).

What are the key properties of 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?

4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68887279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).