3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate

C25H31N3O4S — CID 17187714

IUPAC3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C25H31N3O4S/c1-2-9-22(29)26-20-13-6-14-21(18-20)27-25(33)28-23(30)15-7-16-24(31)32-17-8-12-19-10-4-3-5-11-19/h3-6,10-11,13-14,18H,2,7-9,12,15-17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyZVOOVSMESITDCB-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.58
Rot. Bonds12

About 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 17187714) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID17187714
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C25H31N3O4S/c1-2-9-22(29)26-20-13-6-14-21(18-20)27-25(33)28-23(30)15-7-16-24(31)32-17-8-12-19-10-4-3-5-11-19/h3-6,10-11,13-14,18H,2,7-9,12,15-17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyZVOOVSMESITDCB-UHFFFAOYSA-N
XLogP4.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.58
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-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate (CID 17187714) is 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate is CCCC(=O)Nc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is ZVOOVSMESITDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-9-22(29)26-20-13-6-14-21(18-20)27-25(33)28-23(30)15-7-16-24(31)32-17-8-12-19-10-4-3-5-11-19/h3-6,10-11,13-14,18H,2,7-9,12,15-17H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 469.61 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[3-(butanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 17187714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).