2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate

C29H31N3O4S — CID 4947360

IUPAC2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
SMILESCN(C(=S)NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-32(25-15-9-8-14-24(25)28(35)30-20-18-22-10-4-2-5-11-22)29(37)31-26(33)16-17-27(34)36-21-19-23-12-6-3-7-13-23/h2-15H,16-21H2,1H3,(H,30,35)(H,31,33,37)
InChIKeyWUNGBAIOIRETEX-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.06
Rot. Bonds11

About 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate

2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate (PubChem CID 4947360) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
PubChem CID4947360
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
SMILESCN(C(=S)NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-32(25-15-9-8-14-24(25)28(35)30-20-18-22-10-4-2-5-11-22)29(37)31-26(33)16-17-27(34)36-21-19-23-12-6-3-7-13-23/h2-15H,16-21H2,1H3,(H,30,35)(H,31,33,37)
InChIKeyWUNGBAIOIRETEX-UHFFFAOYSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
CID 6233706
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
2-[(3-butoxybenzoyl)-methylamino]-N-(2-phenylethyl)benzamide
CID 4956550
5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 4922676
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate (CID 4947360) is 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate is CN(C(=S)NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate?
The InChIKey is WUNGBAIOIRETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-32(25-15-9-8-14-24(25)28(35)30-20-18-22-10-4-2-5-11-22)29(37)31-26(33)16-17-27(34)36-21-19-23-12-6-3-7-13-23/h2-15H,16-21H2,1H3,(H,30,35)(H,31,33,37).
What are the key properties of 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate?
2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate has a molecular weight of 517.65 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate is sourced from PubChem (CID 4947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).