3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide

C23H40N2O2S — CID 134568411

About 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide

3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide (PubChem CID 134568411) has the molecular formula C23H40N2O2S and a molecular weight of 408.65 g/mol. Its IUPAC name is 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
• PubChem CID: 134568411
• Molecular Formula: C23H40N2O2S
• Molecular Weight: 408.65 g/mol
• Exact Mass: 408.28
• IUPAC Name: 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
• SMILES: CC(=O)NCCC(=O)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C23H40N2O2S/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-28-17-21(5)25-23(27)13-15-24-22(6)26/h9,11,14,21H,7-8,10,12-13,15-17H2,1-6H3,(H,24,26)(H,25,27)/b19-11+,20-14+
• InChIKey: KWJWROGFHQHDGD-CXBQNDLOSA-N
• XLogP: 5.17
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide?

The IUPAC name of 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide (CID 134568411) is 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide.

What is the SMILES notation for 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide?

The canonical SMILES for 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide is CC(=O)NCCC(=O)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide?

The InChIKey is KWJWROGFHQHDGD-CXBQNDLOSA-N. The full InChI is InChI=1S/C23H40N2O2S/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-28-17-21(5)25-23(27)13-15-24-22(6)26/h9,11,14,21H,7-8,10,12-13,15-17H2,1-6H3,(H,24,26)(H,25,27)/b19-11+,20-14+.

What are the key properties of 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide?

3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide has a molecular weight of 408.65 g/mol, XLogP of 5.17, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide is sourced from PubChem (CID 134568411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).