[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

C35H38N2O4S — CID 91216328

IUPAC[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2cccc(Sc3ccc(OC(=O)CCC)cc3)c2)cc1
InChIInChI=1S/C35H38N2O4S/c1-3-5-25-40-30-17-15-28(16-18-30)36-35(39)37(24-23-27-11-7-6-8-12-27)29-13-9-14-33(26-29)42-32-21-19-31(20-22-32)41-34(38)10-4-2/h6-9,11-22,26H,3-5,10,23-25H2,1-2H3,(H,36,39)
InChIKeyPVSVOXDRMSFTAP-UHFFFAOYSA-N
MW582.77 g/mol
LogP9.00
Rot. Bonds14

About [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 91216328) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID91216328
Molecular FormulaC35H38N2O4S
Molecular Weight582.77 g/mol
Exact Mass582.26
IUPAC Name[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2cccc(Sc3ccc(OC(=O)CCC)cc3)c2)cc1
InChIInChI=1S/C35H38N2O4S/c1-3-5-25-40-30-17-15-28(16-18-30)36-35(39)37(24-23-27-11-7-6-8-12-27)29-13-9-14-33(26-29)42-32-21-19-31(20-22-32)41-34(38)10-4-2/h6-9,11-22,26H,3-5,10,23-25H2,1-2H3,(H,36,39)
InChIKeyPVSVOXDRMSFTAP-UHFFFAOYSA-N
XLogP9.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90890174
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (CID 91216328) is [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is CCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2cccc(Sc3ccc(OC(=O)CCC)cc3)c2)cc1.
What is the InChIKey of [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is PVSVOXDRMSFTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-3-5-25-40-30-17-15-28(16-18-30)36-35(39)37(24-23-27-11-7-6-8-12-27)29-13-9-14-33(26-29)42-32-21-19-31(20-22-32)41-34(38)10-4-2/h6-9,11-22,26H,3-5,10,23-25H2,1-2H3,(H,36,39).
What are the key properties of [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 582.77 g/mol, XLogP of 9.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 91216328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).