7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid

C22H31F2NO5S — CID 91269915

IUPAC7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
SMILESO=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)C1CC[C@@H](O)CSc1ccc(F)cc1F
InChIInChI=1S/C22H31F2NO5S/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,19-20,26-27H,1-6,8-9,12-13H2,(H,28,29)/t15-,16?,17-,19?,20+/m1/s1
InChIKeyXWHIMRVVTMBOLO-PGROUEESSA-N
MW459.56 g/mol
LogP4.76
Rot. Bonds14

About 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid

7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid (PubChem CID 91269915) has the molecular formula C22H31F2NO5S and a molecular weight of 459.56 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
PubChem CID91269915
Molecular FormulaC22H31F2NO5S
Molecular Weight459.56 g/mol
Exact Mass459.19
IUPAC Name7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
SMILESO=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)C1CC[C@@H](O)CSc1ccc(F)cc1F
InChIInChI=1S/C22H31F2NO5S/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,19-20,26-27H,1-6,8-9,12-13H2,(H,28,29)/t15-,16?,17-,19?,20+/m1/s1
InChIKeyXWHIMRVVTMBOLO-PGROUEESSA-N
XLogP4.76
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid (CID 91269915) is 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid is O=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)C1CC[C@@H](O)CSc1ccc(F)cc1F.
What is the InChIKey of 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The InChIKey is XWHIMRVVTMBOLO-PGROUEESSA-N. The full InChI is InChI=1S/C22H31F2NO5S/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,19-20,26-27H,1-6,8-9,12-13H2,(H,28,29)/t15-,16?,17-,19?,20+/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid has a molecular weight of 459.56 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid is sourced from PubChem (CID 91269915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).