N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide

C29H50N2OS — CID 146358866

About N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide

N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide (PubChem CID 146358866) has the molecular formula C29H50N2OS and a molecular weight of 474.80 g/mol. Its IUPAC name is N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide
• PubChem CID: 146358866
• Molecular Formula: C29H50N2OS
• Molecular Weight: 474.80 g/mol
• Exact Mass: 474.36
• IUPAC Name: N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide
• SMILES: C=C(C)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=C)C(NC(C)=O)[C@@H](C)CC
• InChI: InChI=1S/C29H50N2OS/c1-11-25(8)29(31-27(10)32)26(9)30-28(22(4)5)20-33-19-18-24(7)17-13-16-23(6)15-12-14-21(2)3/h14,16,18,25,28-30H,4,9,11-13,15,17,19-20H2,1-3,5-8,10H3,(H,31,32)/b23-16+,24-18+/t25-,28?,29?/m0/s1
• InChIKey: GZFVOZHOXQXUID-SJKHTLPKSA-N
• XLogP: 7.74
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.80
LogP ≤ 5	7.74
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 N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide?

The IUPAC name of N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide (CID 146358866) is N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide.

What is the SMILES notation for N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide?

The canonical SMILES for N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide is C=C(C)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=C)C(NC(C)=O)[C@@H](C)CC.

What is the InChIKey of N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide?

The InChIKey is GZFVOZHOXQXUID-SJKHTLPKSA-N. The full InChI is InChI=1S/C29H50N2OS/c1-11-25(8)29(31-27(10)32)26(9)30-28(22(4)5)20-33-19-18-24(7)17-13-16-23(6)15-12-14-21(2)3/h14,16,18,25,28-30H,4,9,11-13,15,17,19-20H2,1-3,5-8,10H3,(H,31,32)/b23-16+,24-18+/t25-,28?,29?/m0/s1.

What are the key properties of N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide?

N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide has a molecular weight of 474.80 g/mol, XLogP of 7.74, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-methyl-2-[[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]amino]hex-1-en-3-yl]acetamide is sourced from PubChem (CID 146358866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).