7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid

C26H39NO4S — CID 67951856

About 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid

7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid (PubChem CID 67951856) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
• PubChem CID: 67951856
• Molecular Formula: C26H39NO4S
• Molecular Weight: 461.67 g/mol
• Exact Mass: 461.26
• IUPAC Name: 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
• SMILES: N#CC1C[C@@H](O)C(CCCC(O)C2(Cc3cccs3)CCC2)[C@H]1CCCCCCC(=O)O
• InChI: InChI=1S/C26H39NO4S/c27-18-19-16-23(28)22(21(19)9-3-1-2-4-12-25(30)31)10-5-11-24(29)26(13-7-14-26)17-20-8-6-15-32-20/h6,8,15,19,21-24,28-29H,1-5,7,9-14,16-17H2,(H,30,31)/t19?,21-,22?,23+,24?/m0/s1
• InChIKey: WRPYXXNFBOWUSW-FYVAMVFOSA-N
• XLogP: 5.55
• TPSA: 101.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid (CID 67951856) is 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid is N#CC1C[C@@H](O)C(CCCC(O)C2(Cc3cccs3)CCC2)[C@H]1CCCCCCC(=O)O.

What is the InChIKey of 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid?

The InChIKey is WRPYXXNFBOWUSW-FYVAMVFOSA-N. The full InChI is InChI=1S/C26H39NO4S/c27-18-19-16-23(28)22(21(19)9-3-1-2-4-12-25(30)31)10-5-11-24(29)26(13-7-14-26)17-20-8-6-15-32-20/h6,8,15,19,21-24,28-29H,1-5,7,9-14,16-17H2,(H,30,31)/t19?,21-,22?,23+,24?/m0/s1.

What are the key properties of 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid?

7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid has a molecular weight of 461.67 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 67951856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).