4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen

C20H38N2O4S — CID 142291731

IUPAC4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
SMILESCC.CC.CC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.[H][H]
InChIInChI=1S/C16H24N2O4S.2C2H6.H2/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21;2*1-2;/h11-13H,2-9H2,1H3,(H2,17,21);2*1-2H3;1H
InChIKeySEKKOSBQJPMMMH-UHFFFAOYSA-N
MW402.60 g/mol
LogP3.42
Rot. Bonds7

About 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen

4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen (PubChem CID 142291731) has the molecular formula C20H38N2O4S and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
PubChem CID142291731
Molecular FormulaC20H38N2O4S
Molecular Weight402.60 g/mol
Exact Mass402.26
IUPAC Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
SMILESCC.CC.CC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.[H][H]
InChIInChI=1S/C16H24N2O4S.2C2H6.H2/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21;2*1-2;/h11-13H,2-9H2,1H3,(H2,17,21);2*1-2H3;1H
InChIKeySEKKOSBQJPMMMH-UHFFFAOYSA-N
XLogP3.42
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen?
The IUPAC name of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen (CID 142291731) is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen is CC.CC.CC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.[H][H].
What is the InChIKey of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen?
The InChIKey is SEKKOSBQJPMMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.2C2H6.H2/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21;2*1-2;/h11-13H,2-9H2,1H3,(H2,17,21);2*1-2H3;1H.
What are the key properties of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen?
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen has a molecular weight of 402.60 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 142291731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).