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

C27H33N3O4S — CID 4934795

IUPAC3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H33N3O4S/c31-24(17-18-25(32)34-19-9-12-20-10-3-1-4-11-20)30-27(35)29-23-16-8-7-15-22(23)26(33)28-21-13-5-2-6-14-21/h1,3-4,7-8,10-11,15-16,21H,2,5-6,9,12-14,17-19H2,(H,28,33)(H2,29,30,31,35)
InChIKeyKOOUYYYPXLNBPJ-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.52
Rot. Bonds10

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

3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4934795) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4934795
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H33N3O4S/c31-24(17-18-25(32)34-19-9-12-20-10-3-1-4-11-20)30-27(35)29-23-16-8-7-15-22(23)26(33)28-21-13-5-2-6-14-21/h1,3-4,7-8,10-11,15-16,21H,2,5-6,9,12-14,17-19H2,(H,28,33)(H2,29,30,31,35)
InChIKeyKOOUYYYPXLNBPJ-UHFFFAOYSA-N
XLogP4.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.52
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'}

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Related Compounds

3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 4934795) is 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is KOOUYYYPXLNBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c31-24(17-18-25(32)34-19-9-12-20-10-3-1-4-11-20)30-27(35)29-23-16-8-7-15-22(23)26(33)28-21-13-5-2-6-14-21/h1,3-4,7-8,10-11,15-16,21H,2,5-6,9,12-14,17-19H2,(H,28,33)(H2,29,30,31,35).
What are the key properties of 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 495.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).