3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid

C27H41N3O2S — CID 58167530

IUPAC3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ccnc(C)n1)C(=O)O)CC=C(C)C
InChIInChI=1S/C27H41N3O2S/c1-20(2)9-7-10-22(5)11-8-12-24(14-13-21(3)4)16-18-33-19-25(27(31)32)30-26-15-17-28-23(6)29-26/h9,11,13,15-17,25H,7-8,10,12,14,18-19H2,1-6H3,(H,31,32)(H,28,29,30)/b22-11+,24-16-
InChIKeyJFNBNWBZRIGISK-CFRQRTBWSA-N
MW471.71 g/mol
LogP7.14
Rot. Bonds15

About 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid

3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 58167530) has the molecular formula C27H41N3O2S and a molecular weight of 471.71 g/mol. Its IUPAC name is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid
PubChem CID58167530
Molecular FormulaC27H41N3O2S
Molecular Weight471.71 g/mol
Exact Mass471.29
IUPAC Name3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ccnc(C)n1)C(=O)O)CC=C(C)C
InChIInChI=1S/C27H41N3O2S/c1-20(2)9-7-10-22(5)11-8-12-24(14-13-21(3)4)16-18-33-19-25(27(31)32)30-26-15-17-28-23(6)29-26/h9,11,13,15-17,25H,7-8,10,12,14,18-19H2,1-6H3,(H,31,32)(H,28,29,30)/b22-11+,24-16-
InChIKeyJFNBNWBZRIGISK-CFRQRTBWSA-N
XLogP7.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid (CID 58167530) is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ccnc(C)n1)C(=O)O)CC=C(C)C.
What is the InChIKey of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is JFNBNWBZRIGISK-CFRQRTBWSA-N. The full InChI is InChI=1S/C27H41N3O2S/c1-20(2)9-7-10-22(5)11-8-12-24(14-13-21(3)4)16-18-33-19-25(27(31)32)30-26-15-17-28-23(6)29-26/h9,11,13,15-17,25H,7-8,10,12,14,18-19H2,1-6H3,(H,31,32)(H,28,29,30)/b22-11+,24-16-.
What are the key properties of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid?
3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 471.71 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 58167530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).