3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate

C25H29N3O4S — CID 4923420

IUPAC3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-2-17-26-24(31)20-13-6-7-14-21(20)27-25(33)28-22(29)15-8-16-23(30)32-18-9-12-19-10-4-3-5-11-19/h2-7,10-11,13-14H,1,8-9,12,15-18H2,(H,26,31)(H2,27,28,29,33)
InChIKeyRSZIWXKAOKECMC-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.76
Rot. Bonds12

About 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate

3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate (PubChem CID 4923420) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
PubChem CID4923420
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-2-17-26-24(31)20-13-6-7-14-21(20)27-25(33)28-22(29)15-8-16-23(30)32-18-9-12-19-10-4-3-5-11-19/h2-7,10-11,13-14H,1,8-9,12,15-18H2,(H,26,31)(H2,27,28,29,33)
InChIKeyRSZIWXKAOKECMC-UHFFFAOYSA-N
XLogP3.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
3-phenylpropyl 5-oxo-5-[2-(propylcarbamoyl)anilino]pentanoate
CID 4923911
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate (CID 4923420) is 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate is C=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate?
The InChIKey is RSZIWXKAOKECMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-17-26-24(31)20-13-6-7-14-21(20)27-25(33)28-22(29)15-8-16-23(30)32-18-9-12-19-10-4-3-5-11-19/h2-7,10-11,13-14H,1,8-9,12,15-18H2,(H,26,31)(H2,27,28,29,33).
What are the key properties of 3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate?
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate has a molecular weight of 467.59 g/mol, XLogP of 3.76, 12 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-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate is sourced from PubChem (CID 4923420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).