3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

C30H33N3O4S — CID 4923432

IUPAC3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-33(22-24-14-6-3-7-15-24)29(36)25-17-8-9-18-26(25)31-30(38)32-27(34)19-10-20-28(35)37-21-11-16-23-12-4-2-5-13-23/h2-9,12-15,17-18H,10-11,16,19-22H2,1H3,(H2,31,32,34,38)
InChIKeyOLYPUXHDIRIFSL-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.12
Rot. Bonds12

About 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923432) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID4923432
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-33(22-24-14-6-3-7-15-24)29(36)25-17-8-9-18-26(25)31-30(38)32-27(34)19-10-20-28(35)37-21-11-16-23-12-4-2-5-13-23/h2-9,12-15,17-18H,10-11,16,19-22H2,1H3,(H2,31,32,34,38)
InChIKeyOLYPUXHDIRIFSL-UHFFFAOYSA-N
XLogP5.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
CID 46761592
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate (CID 4923432) is 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is CN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is OLYPUXHDIRIFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-33(22-24-14-6-3-7-15-24)29(36)25-17-8-9-18-26(25)31-30(38)32-27(34)19-10-20-28(35)37-21-11-16-23-12-4-2-5-13-23/h2-9,12-15,17-18H,10-11,16,19-22H2,1H3,(H2,31,32,34,38).
What are the key properties of 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 531.68 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).