3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate

C25H31N3O4S — CID 46761463

IUPAC3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)ccc1C
InChIInChI=1S/C25H31N3O4S/c1-3-22(29)27-21-17-20(15-14-18(21)2)26-25(33)28-23(30)12-7-13-24(31)32-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,14-15,17H,3,7-8,11-13,16H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyTXQFCYQQYAQILL-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.50
Rot. Bonds11

About 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 46761463) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID46761463
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)ccc1C
InChIInChI=1S/C25H31N3O4S/c1-3-22(29)27-21-17-20(15-14-18(21)2)26-25(33)28-23(30)12-7-13-24(31)32-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,14-15,17H,3,7-8,11-13,16H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyTXQFCYQQYAQILL-UHFFFAOYSA-N
XLogP4.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
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-[[4-methyl-3-(propanoylamino)phenyl]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 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46761517
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
CID 46761592

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate (CID 46761463) is 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate is CCC(=O)Nc1cc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)ccc1C.
What is the InChIKey of 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is TXQFCYQQYAQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-22(29)27-21-17-20(15-14-18(21)2)26-25(33)28-23(30)12-7-13-24(31)32-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,14-15,17H,3,7-8,11-13,16H2,1-2H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 469.61 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-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 46761463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).