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

C25H37NO4S — CID 66909346

IUPAC7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
SMILESN#C[C@H]1C[C@@H](O)[C@H](CCCC(O)C2(c3cccs3)CCC2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C25H37NO4S/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/h6,11,15,18-22,27-28H,1-5,7-10,12-14,16H2,(H,29,30)/t18-,19+,20-,21-,22?/m1/s1
InChIKeyXFIBGLJECINIMP-NSBMPJFYSA-N
MW447.64 g/mol
LogP5.26
Rot. Bonds13

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

7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid (PubChem CID 66909346) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
PubChem CID66909346
Molecular FormulaC25H37NO4S
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Name7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
SMILESN#C[C@H]1C[C@@H](O)[C@H](CCCC(O)C2(c3cccs3)CCC2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C25H37NO4S/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/h6,11,15,18-22,27-28H,1-5,7-10,12-14,16H2,(H,29,30)/t18-,19+,20-,21-,22?/m1/s1
InChIKeyXFIBGLJECINIMP-NSBMPJFYSA-N
XLogP5.26
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,3R,5R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
CID 143694868
7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
CID 67951856
(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
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
heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile
CID 143867064
7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 59956958
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
6-[(1-thiophen-2-ylcyclohexanecarbonyl)amino]hexanoic acid
CID 119220064
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 159222651
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
CID 123297502
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid (CID 66909346) is 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid is N#C[C@H]1C[C@@H](O)[C@H](CCCC(O)C2(c3cccs3)CCC2)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid?
The InChIKey is XFIBGLJECINIMP-NSBMPJFYSA-N. The full InChI is InChI=1S/C25H37NO4S/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/h6,11,15,18-22,27-28H,1-5,7-10,12-14,16H2,(H,29,30)/t18-,19+,20-,21-,22?/m1/s1.
What are the key properties of 7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid?
7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid has a molecular weight of 447.64 g/mol, XLogP of 5.26, 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,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 66909346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).