3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

C27H31N5O7S2 — CID 4923292

IUPAC3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)nc(OC)n1
InChIInChI=1S/C27H31N5O7S2/c1-37-24-18-22(29-26(31-24)38-2)32-41(35,36)21-15-13-20(14-16-21)28-27(40)30-23(33)11-6-12-25(34)39-17-7-10-19-8-4-3-5-9-19/h3-5,8-9,13-16,18H,6-7,10-12,17H2,1-2H3,(H,29,31,32)(H2,28,30,33,40)
InChIKeyQMKWVJILIXXLFT-UHFFFAOYSA-N
MW601.71 g/mol
LogP3.45
Rot. Bonds14

About 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923292) has the molecular formula C27H31N5O7S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID4923292
Molecular FormulaC27H31N5O7S2
Molecular Weight601.71 g/mol
Exact Mass601.17
IUPAC Name3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)nc(OC)n1
InChIInChI=1S/C27H31N5O7S2/c1-37-24-18-22(29-26(31-24)38-2)32-41(35,36)21-15-13-20(14-16-21)28-27(40)30-23(33)11-6-12-25(34)39-17-7-10-19-8-4-3-5-9-19/h3-5,8-9,13-16,18H,6-7,10-12,17H2,1-2H3,(H,29,31,32)(H2,28,30,33,40)
InChIKeyQMKWVJILIXXLFT-UHFFFAOYSA-N
XLogP3.45
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956868
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
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-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
CID 4923345
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (CID 4923292) is 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)nc(OC)n1.
What is the InChIKey of 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is QMKWVJILIXXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7S2/c1-37-24-18-22(29-26(31-24)38-2)32-41(35,36)21-15-13-20(14-16-21)28-27(40)30-23(33)11-6-12-25(34)39-17-7-10-19-8-4-3-5-9-19/h3-5,8-9,13-16,18H,6-7,10-12,17H2,1-2H3,(H,29,31,32)(H2,28,30,33,40).
What are the key properties of 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 601.71 g/mol, XLogP of 3.45, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).