2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide

C26H38N2O2S — CID 146359004

About 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide

2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide (PubChem CID 146359004) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide
• PubChem CID: 146359004
• Molecular Formula: C26H38N2O2S
• Molecular Weight: 442.67 g/mol
• Exact Mass: 442.27
• IUPAC Name: 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide
• SMILES: CC(=O)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)c1ccccc1N
• InChI: InChI=1S/C26H38N2O2S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-31-18-25(22(5)29)28-26(30)23-14-6-7-15-24(23)27/h6-7,10,12,14-16,25H,8-9,11,13,17-18,27H2,1-5H3,(H,28,30)/b20-12+,21-16+
• InChIKey: TWKGWFYAHJEKHU-FJNYLYSMSA-N
• XLogP: 6.11
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide?

The IUPAC name of 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide (CID 146359004) is 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide.

What is the SMILES notation for 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide?

The canonical SMILES for 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide is CC(=O)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)c1ccccc1N.

What is the InChIKey of 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide?

The InChIKey is TWKGWFYAHJEKHU-FJNYLYSMSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-31-18-25(22(5)29)28-26(30)23-14-6-7-15-24(23)27/h6-7,10,12,14-16,25H,8-9,11,13,17-18,27H2,1-5H3,(H,28,30)/b20-12+,21-16+.

What are the key properties of 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide?

2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide has a molecular weight of 442.67 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 146359004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).