methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate

C22H35NO5S — CID 160815612

IUPACmethyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
SMILESC=C(CC)C1CCC(CN2C(=O)CC(SCCCO[C@@H](C)C(=O)OC)C2=O)CC1
InChIInChI=1S/C22H35NO5S/c1-5-15(2)18-9-7-17(8-10-18)14-23-20(24)13-19(21(23)25)29-12-6-11-28-16(3)22(26)27-4/h16-19H,2,5-14H2,1,3-4H3/t16-,17?,18?,19?/m0/s1
InChIKeySOFDGPNYKUMWLT-ZBZISHEGSA-N
MW425.59 g/mol
LogP3.59
Rot. Bonds11

About methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate

methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate (PubChem CID 160815612) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
PubChem CID160815612
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Namemethyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
SMILESC=C(CC)C1CCC(CN2C(=O)CC(SCCCO[C@@H](C)C(=O)OC)C2=O)CC1
InChIInChI=1S/C22H35NO5S/c1-5-15(2)18-9-7-17(8-10-18)14-23-20(24)13-19(21(23)25)29-12-6-11-28-16(3)22(26)27-4/h16-19H,2,5-14H2,1,3-4H3/t16-,17?,18?,19?/m0/s1
InChIKeySOFDGPNYKUMWLT-ZBZISHEGSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate 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

methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-(2-methyl-3-oxobutan-2-yl)oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134600083
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 176791340
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
CID 146730664
N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 162781720
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[(2R)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134606783

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?
The IUPAC name of methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate (CID 160815612) is methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate is C=C(CC)C1CCC(CN2C(=O)CC(SCCCO[C@@H](C)C(=O)OC)C2=O)CC1.
What is the InChIKey of methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?
The InChIKey is SOFDGPNYKUMWLT-ZBZISHEGSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-5-15(2)18-9-7-17(8-10-18)14-23-20(24)13-19(21(23)25)29-12-6-11-28-16(3)22(26)27-4/h16-19H,2,5-14H2,1,3-4H3/t16-,17?,18?,19?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate has a molecular weight of 425.59 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate is sourced from PubChem (CID 160815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).