[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

C32H32N2O3S — CID 10436854

IUPAC[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1cccc(Sc2cccc(N(C(=O)NCc3ccccc3)C(C)c3ccccc3)c2)c1
InChIInChI=1S/C32H32N2O3S/c1-3-12-31(35)37-28-18-11-20-30(22-28)38-29-19-10-17-27(21-29)34(24(2)26-15-8-5-9-16-26)32(36)33-23-25-13-6-4-7-14-25/h4-11,13-22,24H,3,12,23H2,1-2H3,(H,33,36)
InChIKeyVEZTUJSPUMVJJS-UHFFFAOYSA-N
MW524.69 g/mol
LogP8.02
Rot. Bonds10

About [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 10436854) has the molecular formula C32H32N2O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID10436854
Molecular FormulaC32H32N2O3S
Molecular Weight524.69 g/mol
Exact Mass524.21
IUPAC Name[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1cccc(Sc2cccc(N(C(=O)NCc3ccccc3)C(C)c3ccccc3)c2)c1
InChIInChI=1S/C32H32N2O3S/c1-3-12-31(35)37-28-18-11-20-30(22-28)38-29-19-10-17-27(21-29)34(24(2)26-15-8-5-9-16-26)32(36)33-23-25-13-6-4-7-14-25/h4-11,13-22,24H,3,12,23H2,1-2H3,(H,33,36)
InChIKeyVEZTUJSPUMVJJS-UHFFFAOYSA-N
XLogP8.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 10051270
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
phenyl butanoate
CID 20354
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
CID 42702967
N-benzyl-2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 75878483
(3-iodophenyl) butanoate
CID 613173
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645

Frequently Asked Questions

What is the IUPAC name of [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (CID 10436854) is [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is CCCC(=O)Oc1cccc(Sc2cccc(N(C(=O)NCc3ccccc3)C(C)c3ccccc3)c2)c1.
What is the InChIKey of [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is VEZTUJSPUMVJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3S/c1-3-12-31(35)37-28-18-11-20-30(22-28)38-29-19-10-17-27(21-29)34(24(2)26-15-8-5-9-16-26)32(36)33-23-25-13-6-4-7-14-25/h4-11,13-22,24H,3,12,23H2,1-2H3,(H,33,36).
What are the key properties of [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 524.69 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 10436854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).