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

C26H37NO4S — CID 59235807

IUPAC7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](/C=C/CC(O)C2(Cc3cccs3)CCC2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H37NO4S/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/h5-6,8,10,15,19,21-24,28-29H,1-4,7,9,11-14,16-17H2,(H,30,31)/b10-5+/t19-,21-,22+,23+,24?/m0/s1
InChIKeyCBQUPJKYCIIRCI-YAVMBKDNSA-N
MW459.65 g/mol
LogP5.33
Rot. Bonds13

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

7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 59235807) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid
PubChem CID59235807
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](/C=C/CC(O)C2(Cc3cccs3)CCC2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H37NO4S/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/h5-6,8,10,15,19,21-24,28-29H,1-4,7,9,11-14,16-17H2,(H,30,31)/b10-5+/t19-,21-,22+,23+,24?/m0/s1
InChIKeyCBQUPJKYCIIRCI-YAVMBKDNSA-N
XLogP5.33
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid (CID 59235807) is 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid is N#C[C@@H]1C[C@@H](O)[C@H](/C=C/CC(O)C2(Cc3cccs3)CCC2)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is CBQUPJKYCIIRCI-YAVMBKDNSA-N. The full InChI is InChI=1S/C26H37NO4S/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/h5-6,8,10,15,19,21-24,28-29H,1-4,7,9,11-14,16-17H2,(H,30,31)/b10-5+/t19-,21-,22+,23+,24?/m0/s1.
What are the key properties of 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid?
7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 459.65 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 59235807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).