3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate

C24H29N3O4S — CID 17188622

IUPAC3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-7-15-23(30)31-16-8-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32)
InChIKeyTZWSTCYVGKBYSA-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.19
Rot. Bonds11

About 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate

3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate (PubChem CID 17188622) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate
PubChem CID17188622
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-7-15-23(30)31-16-8-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32)
InChIKeyTZWSTCYVGKBYSA-UHFFFAOYSA-N
XLogP4.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.19
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-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate (CID 17188622) is 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate is CCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate?
The InChIKey is TZWSTCYVGKBYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-7-15-23(30)31-16-8-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate?
3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate has a molecular weight of 455.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[[3-(propanoylamino)phenyl]carbamothioylamino]pentanoate is sourced from PubChem (CID 17188622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).