2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate

C27H27N3O4S — CID 17252546

IUPAC2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O4S/c1-19-6-5-9-21(18-19)26(33)28-22-10-12-23(13-11-22)29-27(35)30-24(31)14-15-25(32)34-17-16-20-7-3-2-4-8-20/h2-13,18H,14-17H2,1H3,(H,28,33)(H2,29,30,31,35)
InChIKeyRVXAIFJZJYNUCV-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.63
Rot. Bonds9

About 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17252546) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17252546
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O4S/c1-19-6-5-9-21(18-19)26(33)28-22-10-12-23(13-11-22)29-27(35)30-24(31)14-15-25(32)34-17-16-20-7-3-2-4-8-20/h2-13,18H,14-17H2,1H3,(H,28,33)(H2,29,30,31,35)
InChIKeyRVXAIFJZJYNUCV-UHFFFAOYSA-N
XLogP4.63
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 4946923
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate (CID 17252546) is 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate is Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)c1.
What is the InChIKey of 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is RVXAIFJZJYNUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-19-6-5-9-21(18-19)26(33)28-22-10-12-23(13-11-22)29-27(35)30-24(31)14-15-25(32)34-17-16-20-7-3-2-4-8-20/h2-13,18H,14-17H2,1H3,(H,28,33)(H2,29,30,31,35).
What are the key properties of 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 489.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17252546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).