3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C25H31N3O5S — CID 17205323

IUPAC3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C25H31N3O5S/c1-32-17-6-16-26-24(31)20-10-12-21(13-11-20)27-25(34)28-22(29)14-15-23(30)33-18-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3,(H,26,31)(H2,27,28,29,34)
InChIKeyNUUXHDHRFXAHBF-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.22
Rot. Bonds13

About 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17205323) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17205323
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C25H31N3O5S/c1-32-17-6-16-26-24(31)20-10-12-21(13-11-20)27-25(34)28-22(29)14-15-23(30)33-18-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3,(H,26,31)(H2,27,28,29,34)
InChIKeyNUUXHDHRFXAHBF-UHFFFAOYSA-N
XLogP3.22
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17205323) is 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is COCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is NUUXHDHRFXAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-32-17-6-16-26-24(31)20-10-12-21(13-11-20)27-25(34)28-22(29)14-15-23(30)33-18-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3,(H,26,31)(H2,27,28,29,34).
What are the key properties of 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 485.61 g/mol, XLogP of 3.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17205323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).