[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate

C33H34N2O3S — CID 90692041

IUPAC[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H34N2O3S/c1-2-10-32(36)38-29-18-22-31(23-19-29)39-30-20-16-28(17-21-30)35(24-9-15-26-11-5-3-6-12-26)33(37)34-25-27-13-7-4-8-14-27/h3-8,11-14,16-23H,2,9-10,15,24-25H2,1H3,(H,34,37)
InChIKeyQMDJRMFHPBVCEK-UHFFFAOYSA-N
MW538.71 g/mol
LogP7.89
Rot. Bonds12

About [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate

[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 90692041) has the molecular formula C33H34N2O3S and a molecular weight of 538.71 g/mol. Its IUPAC name is [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID90692041
Molecular FormulaC33H34N2O3S
Molecular Weight538.71 g/mol
Exact Mass538.23
IUPAC Name[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H34N2O3S/c1-2-10-32(36)38-29-18-22-31(23-19-29)39-30-20-16-28(17-21-30)35(24-9-15-26-11-5-3-6-12-26)33(37)34-25-27-13-7-4-8-14-27/h3-8,11-14,16-23H,2,9-10,15,24-25H2,1H3,(H,34,37)
InChIKeyQMDJRMFHPBVCEK-UHFFFAOYSA-N
XLogP7.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90890174
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
7-[N-(benzylcarbamoyl)-4-methoxyanilino]-N-hydroxyheptanamide
CID 11372956
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 10436854
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate
CID 134872347
phenyl butanoate
CID 20354
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016

Frequently Asked Questions

What is the IUPAC name of [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate (CID 90692041) is [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate is CCCC(=O)Oc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is QMDJRMFHPBVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3S/c1-2-10-32(36)38-29-18-22-31(23-19-29)39-30-20-16-28(17-21-30)35(24-9-15-26-11-5-3-6-12-26)33(37)34-25-27-13-7-4-8-14-27/h3-8,11-14,16-23H,2,9-10,15,24-25H2,1H3,(H,34,37).
What are the key properties of [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 538.71 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 90692041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).