5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid

C31H40N2O7S — CID 143996599

About 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid

5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid (PubChem CID 143996599) has the molecular formula C31H40N2O7S and a molecular weight of 584.74 g/mol. Its IUPAC name is 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
• PubChem CID: 143996599
• Molecular Formula: C31H40N2O7S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.26
• IUPAC Name: 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)C(=O)O
• InChI: InChI=1S/C31H40N2O7S/c1-20(2)9-7-10-21(3)11-8-12-22(4)17-18-41-19-25(30(37)38)32-27(34)16-15-26(31(39)40)33-28(35)23-13-5-6-14-24(23)29(33)36/h5-6,9,11,13-14,17,25-26H,7-8,10,12,15-16,18-19H2,1-4H3,(H,32,34)(H,37,38)(H,39,40)/b21-11+,22-17+
• InChIKey: WVZFNWKZCUTRJM-CZYWBIRRSA-N
• XLogP: 5.24
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid (CID 143996599) is 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?

The InChIKey is WVZFNWKZCUTRJM-CZYWBIRRSA-N. The full InChI is InChI=1S/C31H40N2O7S/c1-20(2)9-7-10-21(3)11-8-12-22(4)17-18-41-19-25(30(37)38)32-27(34)16-15-26(31(39)40)33-28(35)23-13-5-6-14-24(23)29(33)36/h5-6,9,11,13-14,17,25-26H,7-8,10,12,15-16,18-19H2,1-4H3,(H,32,34)(H,37,38)(H,39,40)/b21-11+,22-17+.

What are the key properties of 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?

5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid has a molecular weight of 584.74 g/mol, XLogP of 5.24, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 143996599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).