4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

C20H31N3O4S — CID 20720062

IUPAC4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESC/C=C/CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,14-16H,5-13H2,1-2H3,(H,21,26)(H,22,24)/b4-3+
InChIKeyXZWHQKVUXPJMHD-ONEGZZNKSA-N
MW409.55 g/mol
LogP1.48
Rot. Bonds9

About 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 20720062) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID20720062
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESC/C=C/CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,14-16H,5-13H2,1-2H3,(H,21,26)(H,22,24)/b4-3+
InChIKeyXZWHQKVUXPJMHD-ONEGZZNKSA-N
XLogP1.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 20720062) is 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is C/C=C/CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O.
What is the InChIKey of 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is XZWHQKVUXPJMHD-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,14-16H,5-13H2,1-2H3,(H,21,26)(H,22,24)/b4-3+.
What are the key properties of 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 20720062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).