(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

C25H33NO4S — CID 71090896

IUPAC(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESN#CC1C[C@@H](O)C(/C=C/CC(O)C2(c3cccs3)CCC2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C25H33NO4S/c26-17-18-16-21(27)20(19(18)8-3-1-2-4-12-24(29)30)9-5-10-22(28)25(13-7-14-25)23-11-6-15-31-23/h1,3,5-6,9,11,15,18-22,27-28H,2,4,7-8,10,12-14,16H2,(H,29,30)/b3-1-,9-5+/t18?,19-,20?,21+,22?/m0/s1
InChIKeyWUFUDPHYZSZFEE-NSBJEGEFSA-N
MW443.61 g/mol
LogP4.81
Rot. Bonds11

About (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 71090896) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID71090896
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESN#CC1C[C@@H](O)C(/C=C/CC(O)C2(c3cccs3)CCC2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C25H33NO4S/c26-17-18-16-21(27)20(19(18)8-3-1-2-4-12-24(29)30)9-5-10-22(28)25(13-7-14-25)23-11-6-15-31-23/h1,3,5-6,9,11,15,18-22,27-28H,2,4,7-8,10,12-14,16H2,(H,29,30)/b3-1-,9-5+/t18?,19-,20?,21+,22?/m0/s1
InChIKeyWUFUDPHYZSZFEE-NSBJEGEFSA-N
XLogP4.81
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.81
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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Related Compounds

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
7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
CID 66909346
7-[(1S,3R,5R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
CID 143694868
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid
CID 91210804
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
CID 71147967
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
CID 67951856
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (CID 71090896) is (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is N#CC1C[C@@H](O)C(/C=C/CC(O)C2(c3cccs3)CCC2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is WUFUDPHYZSZFEE-NSBJEGEFSA-N. The full InChI is InChI=1S/C25H33NO4S/c26-17-18-16-21(27)20(19(18)8-3-1-2-4-12-24(29)30)9-5-10-22(28)25(13-7-14-25)23-11-6-15-31-23/h1,3,5-6,9,11,15,18-22,27-28H,2,4,7-8,10,12-14,16H2,(H,29,30)/b3-1-,9-5+/t18?,19-,20?,21+,22?/m0/s1.
What are the key properties of (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 443.61 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 71090896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).