3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate

C24H44N2O5SSi — CID 58592229

IUPAC3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)SCCC[Si](C)(C)C)C1
InChIInChI=1S/C24H44N2O5SSi/c1-8-20(27)30-11-9-12-31-21(28)26-19-15-23(2,3)17-24(4,16-19)18-25-22(29)32-13-10-14-33(5,6)7/h8,19H,1,9-18H2,2-7H3,(H,25,29)(H,26,28)
InChIKeyHXTSGLSYOYHXDR-UHFFFAOYSA-N
MW500.78 g/mol
LogP5.59
Rot. Bonds12

About 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate

3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate (PubChem CID 58592229) has the molecular formula C24H44N2O5SSi and a molecular weight of 500.78 g/mol. Its IUPAC name is 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
PubChem CID58592229
Molecular FormulaC24H44N2O5SSi
Molecular Weight500.78 g/mol
Exact Mass500.27
IUPAC Name3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)SCCC[Si](C)(C)C)C1
InChIInChI=1S/C24H44N2O5SSi/c1-8-20(27)30-11-9-12-31-21(28)26-19-15-23(2,3)17-24(4,16-19)18-25-22(29)32-13-10-14-33(5,6)7/h8,19H,1,9-18H2,2-7H3,(H,25,29)(H,26,28)
InChIKeyHXTSGLSYOYHXDR-UHFFFAOYSA-N
XLogP5.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate 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

2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 164583847
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
CID 153268686
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-[[3,3,5-trimethyl-5-[[2-[2-[[3,3,5-trimethyl-5-[1-(2-prop-2-enoyloxyethoxycarbonylamino)ethyl]cyclohexyl]carbamoyloxy]propoxy]propoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 162070938
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate?
The IUPAC name of 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate (CID 58592229) is 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate?
The canonical SMILES for 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate is C=CC(=O)OCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)SCCC[Si](C)(C)C)C1.
What is the InChIKey of 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate?
The InChIKey is HXTSGLSYOYHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O5SSi/c1-8-20(27)30-11-9-12-31-21(28)26-19-15-23(2,3)17-24(4,16-19)18-25-22(29)32-13-10-14-33(5,6)7/h8,19H,1,9-18H2,2-7H3,(H,25,29)(H,26,28).
What are the key properties of 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate?
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate has a molecular weight of 500.78 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate is sourced from PubChem (CID 58592229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).