2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide

C26H44N2O2S — CID 134568437

About 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide

2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide (PubChem CID 134568437) has the molecular formula C26H44N2O2S and a molecular weight of 448.72 g/mol. Its IUPAC name is 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide
• PubChem CID: 134568437
• Molecular Formula: C26H44N2O2S
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.31
• IUPAC Name: 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide
• SMILES: C=C(C)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)C(NC=O)C(C)C
• InChI: InChI=1S/C26H44N2O2S/c1-19(2)11-9-12-22(7)13-10-14-23(8)15-16-31-17-24(20(3)4)28-26(30)25(21(5)6)27-18-29/h11,13,15,18,21,24-25H,3,9-10,12,14,16-17H2,1-2,4-8H3,(H,27,29)(H,28,30)/b22-13+,23-15+
• InChIKey: HXALVBASKVSZIG-JWIKZEKMSA-N
• XLogP: 5.97
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide?

The IUPAC name of 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide (CID 134568437) is 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide.

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

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

What is the InChIKey of 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide?

The InChIKey is HXALVBASKVSZIG-JWIKZEKMSA-N. The full InChI is InChI=1S/C26H44N2O2S/c1-19(2)11-9-12-22(7)13-10-14-23(8)15-16-31-17-24(20(3)4)28-26(30)25(21(5)6)27-18-29/h11,13,15,18,21,24-25H,3,9-10,12,14,16-17H2,1-2,4-8H3,(H,27,29)(H,28,30)/b22-13+,23-15+.

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

2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide has a molecular weight of 448.72 g/mol, XLogP of 5.97, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide is sourced from PubChem (CID 134568437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).