3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

C27H33N3O5S2 — CID 4923375

IUPAC3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O5S2/c1-3-19-30(20-4-2)37(33,34)24-17-15-23(16-18-24)28-27(36)29-25(31)13-8-14-26(32)35-21-9-12-22-10-6-5-7-11-22/h3-7,10-11,15-18H,1-2,8-9,12-14,19-21H2,(H2,28,29,31,36)
InChIKeyYFTYGCADFUIVRY-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.21
Rot. Bonds15

About 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923375) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID4923375
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Name3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O5S2/c1-3-19-30(20-4-2)37(33,34)24-17-15-23(16-18-24)28-27(36)29-25(31)13-8-14-26(32)35-21-9-12-22-10-6-5-7-11-22/h3-7,10-11,15-18H,1-2,8-9,12-14,19-21H2,(H2,28,29,31,36)
InChIKeyYFTYGCADFUIVRY-UHFFFAOYSA-N
XLogP4.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
CID 4923345
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923292
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (CID 4923375) is 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is YFTYGCADFUIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-3-19-30(20-4-2)37(33,34)24-17-15-23(16-18-24)28-27(36)29-25(31)13-8-14-26(32)35-21-9-12-22-10-6-5-7-11-22/h3-7,10-11,15-18H,1-2,8-9,12-14,19-21H2,(H2,28,29,31,36).
What are the key properties of 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 543.71 g/mol, XLogP of 4.21, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).