3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C29H31N3O4S — CID 17186834

IUPAC3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-2-32(23-15-7-4-8-16-23)28(35)24-17-9-10-18-25(24)30-29(37)31-26(33)19-20-27(34)36-21-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-18H,2,11,14,19-21H2,1H3,(H2,30,31,33,37)
InChIKeyLWDWPDFNYKIQFD-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.12
Rot. Bonds11

About 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17186834) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17186834
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-2-32(23-15-7-4-8-16-23)28(35)24-17-9-10-18-25(24)30-29(37)31-26(33)19-20-27(34)36-21-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-18H,2,11,14,19-21H2,1H3,(H2,30,31,33,37)
InChIKeyLWDWPDFNYKIQFD-UHFFFAOYSA-N
XLogP5.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 17186834) is 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is CCN(C(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is LWDWPDFNYKIQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-2-32(23-15-7-4-8-16-23)28(35)24-17-9-10-18-25(24)30-29(37)31-26(33)19-20-27(34)36-21-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-18H,2,11,14,19-21H2,1H3,(H2,30,31,33,37).
What are the key properties of 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 517.65 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17186834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).