4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide

C20H29N3O4S3 — CID 167250486

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide
SMILESCCSC(=S)SC(C)C(=O)NCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H29N3O4S3/c1-3-29-20(28)30-13(2)18(26)21-10-11-22-19(27)15-6-4-14(5-7-15)12-23-16(24)8-9-17(23)25/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBDFUMJKXXMJGRU-UHFFFAOYSA-N
MW471.67 g/mol
LogP2.11
Rot. Bonds9

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide (PubChem CID 167250486) has the molecular formula C20H29N3O4S3 and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide
PubChem CID167250486
Molecular FormulaC20H29N3O4S3
Molecular Weight471.67 g/mol
Exact Mass471.13
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide
SMILESCCSC(=S)SC(C)C(=O)NCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H29N3O4S3/c1-3-29-20(28)30-13(2)18(26)21-10-11-22-19(27)15-6-4-14(5-7-15)12-23-16(24)8-9-17(23)25/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBDFUMJKXXMJGRU-UHFFFAOYSA-N
XLogP2.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 175574435
CID 158801537
CID 158801537
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
CID 177203804
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
CID 143503525
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
CID 88942001
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide
CID 145077061
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide (CID 167250486) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide is CCSC(=S)SC(C)C(=O)NCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide?
The InChIKey is BDFUMJKXXMJGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S3/c1-3-29-20(28)30-13(2)18(26)21-10-11-22-19(27)15-6-4-14(5-7-15)12-23-16(24)8-9-17(23)25/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide has a molecular weight of 471.67 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).