3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid

C29H36N4O3S — CID 88519981

About 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid

3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid (PubChem CID 88519981) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid
• PubChem CID: 88519981
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid
• SMILES: O=C(O)CCS[C@H](/C=C/C=C\CCCCCCCc1ccccc1)[C@@H](O)c1cccc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C29H36N4O3S/c34-27(35)20-21-37-26(28(36)24-17-13-18-25(22-24)29-30-32-33-31-29)19-12-7-5-3-1-2-4-6-9-14-23-15-10-8-11-16-23/h5,7-8,10-13,15-19,22,26,28,36H,1-4,6,9,14,20-21H2,(H,34,35)(H,30,31,32,33)/b7-5-,19-12+/t26-,28+/m1/s1
• InChIKey: LXHMZLHDBPPUTH-UIUYDODCSA-N
• XLogP: 6.17
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	6.17
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid?

The IUPAC name of 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid (CID 88519981) is 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid?

The canonical SMILES for 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid is O=C(O)CCS[C@H](/C=C/C=C\CCCCCCCc1ccccc1)[C@@H](O)c1cccc(-c2nn[nH]n2)c1.

What is the InChIKey of 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid?

The InChIKey is LXHMZLHDBPPUTH-UIUYDODCSA-N. The full InChI is InChI=1S/C29H36N4O3S/c34-27(35)20-21-37-26(28(36)24-17-13-18-25(22-24)29-30-32-33-31-29)19-12-7-5-3-1-2-4-6-9-14-23-15-10-8-11-16-23/h5,7-8,10-13,15-19,22,26,28,36H,1-4,6,9,14,20-21H2,(H,34,35)(H,30,31,32,33)/b7-5-,19-12+/t26-,28+/m1/s1.

What are the key properties of 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid?

3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid has a molecular weight of 520.70 g/mol, XLogP of 6.17, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 88519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).