3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate

C23H27N3O4S — CID 17189956

IUPAC3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C23H27N3O4S/c1-17(27)24-19-11-5-12-20(16-19)25-23(31)26-21(28)13-6-14-22(29)30-15-7-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16H,6-7,10,13-15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyCYHBUQRRUFIFIC-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.80
Rot. Bonds10

About 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate (PubChem CID 17189956) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate
PubChem CID17189956
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C23H27N3O4S/c1-17(27)24-19-11-5-12-20(16-19)25-23(31)26-21(28)13-6-14-22(29)30-15-7-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16H,6-7,10,13-15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyCYHBUQRRUFIFIC-UHFFFAOYSA-N
XLogP3.80
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate (CID 17189956) is 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate is CC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate?
The InChIKey is CYHBUQRRUFIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17(27)24-19-11-5-12-20(16-19)25-23(31)26-21(28)13-6-14-22(29)30-15-7-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16H,6-7,10,13-15H2,1H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate has a molecular weight of 441.55 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[(3-acetamidophenyl)carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 17189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).