7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

C18H30N2O5S — CID 10452755

IUPAC7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)NC(=O)N1CCS(=O)C1CCCCC1
InChIInChI=1S/C18H30N2O5S/c21-16(22)11-7-2-1-6-10-15-17(23)19-18(24)20(15)12-13-26(25)14-8-4-3-5-9-14/h14-15H,1-13H2,(H,21,22)(H,19,23,24)
InChIKeyUMTYFYSJWLUABR-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.41
Rot. Bonds11

About 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid (PubChem CID 10452755) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
PubChem CID10452755
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)NC(=O)N1CCS(=O)C1CCCCC1
InChIInChI=1S/C18H30N2O5S/c21-16(22)11-7-2-1-6-10-15-17(23)19-18(24)20(15)12-13-26(25)14-8-4-3-5-9-14/h14-15H,1-13H2,(H,21,22)(H,19,23,24)
InChIKeyUMTYFYSJWLUABR-UHFFFAOYSA-N
XLogP2.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid
CID 18416766
2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid
CID 18416948
2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfonyl]-8-(hydroxyamino)octanoic acid;hydroxylamine
CID 88134696
5-[(3aR,4R,6aS)-3-(2,2-diaminohexanoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 140377983
5-[(3aR,4R,6aS)-3-(2-aminohexanoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 140377984
5-[(3aR,4R,6aS)-3-(6-aminohexanoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141904952
5-[(3aR,4R,6aS)-3-hexanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141904954
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
5-[(2S,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid
CID 157038077
5-[(2R,4R)-4-[acetyl(acetylcarbamoyl)amino]thiolan-2-yl]pentanoic acid
CID 157038101
2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine
CID 172834890
2-[(2,5-Dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid;hydroxylamine
CID 177722183

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The IUPAC name of 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid (CID 10452755) is 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The canonical SMILES for 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is O=C(O)CCCCCCC1C(=O)NC(=O)N1CCS(=O)C1CCCCC1.
What is the InChIKey of 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The InChIKey is UMTYFYSJWLUABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c21-16(22)11-7-2-1-6-10-15-17(23)19-18(24)20(15)12-13-26(25)14-8-4-3-5-9-14/h14-15H,1-13H2,(H,21,22)(H,19,23,24).
What are the key properties of 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid has a molecular weight of 386.51 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is sourced from PubChem (CID 10452755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).