2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

C25H30N4O5S — CID 4947565

IUPAC2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1C
InChIInChI=1S/C25H30N4O5S/c1-17-8-9-20(16-18(17)2)26-21(30)10-11-23(32)28-29-25(35)27-22(31)12-13-24(33)34-15-14-19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,26,30)(H,28,32)(H2,27,29,31,35)
InChIKeyYOQNXRXGVPHZDX-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.61
Rot. Bonds10

About 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4947565) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4947565
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1C
InChIInChI=1S/C25H30N4O5S/c1-17-8-9-20(16-18(17)2)26-21(30)10-11-23(32)28-29-25(35)27-22(31)12-13-24(33)34-15-14-19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,26,30)(H,28,32)(H2,27,29,31,35)
InChIKeyYOQNXRXGVPHZDX-UHFFFAOYSA-N
XLogP2.61
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4947565) is 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1C.
What is the InChIKey of 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is YOQNXRXGVPHZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-8-9-20(16-18(17)2)26-21(30)10-11-23(32)28-29-25(35)27-22(31)12-13-24(33)34-15-14-19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,26,30)(H,28,32)(H2,27,29,31,35).
What are the key properties of 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 498.61 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).