3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate

C26H31N3O4S — CID 46761592

IUPAC3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
SMILESCc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H31N3O4S/c1-18-21(27-25(32)20-15-16-20)11-5-12-22(18)28-26(34)29-23(30)13-6-14-24(31)33-17-7-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,20H,6-7,10,13-17H2,1H3,(H,27,32)(H2,28,29,30,34)
InChIKeyFOZSFCOZAKZPOZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.50
Rot. Bonds11

About 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 46761592) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID46761592
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
SMILESCc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H31N3O4S/c1-18-21(27-25(32)20-15-16-20)11-5-12-22(18)28-26(34)29-23(30)13-6-14-24(31)33-17-7-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,20H,6-7,10,13-17H2,1H3,(H,27,32)(H2,28,29,30,34)
InChIKeyFOZSFCOZAKZPOZ-UHFFFAOYSA-N
XLogP4.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate 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

3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
CID 4923335
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate (CID 46761592) is 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate is Cc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is FOZSFCOZAKZPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18-21(27-25(32)20-15-16-20)11-5-12-22(18)28-26(34)29-23(30)13-6-14-24(31)33-17-7-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,20H,6-7,10,13-17H2,1H3,(H,27,32)(H2,28,29,30,34).
What are the key properties of 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 481.62 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 46761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).