2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

C30H36N2O3S — CID 10391439

IUPAC2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCNC(=O)N(CCCc1ccccc1)c1ccc(Sc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C30H36N2O3S/c1-2-3-4-8-20-31-30(35)32(21-10-14-24-11-6-5-7-12-24)26-16-18-27(19-17-26)36-28-15-9-13-25(22-28)23-29(33)34/h5-7,9,11-13,15-19,22H,2-4,8,10,14,20-21,23H2,1H3,(H,31,35)(H,33,34)
InChIKeyXJIOIFXLJWSOBT-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.19
Rot. Bonds14

About 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10391439) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10391439
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCNC(=O)N(CCCc1ccccc1)c1ccc(Sc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C30H36N2O3S/c1-2-3-4-8-20-31-30(35)32(21-10-14-24-11-6-5-7-12-24)26-16-18-27(19-17-26)36-28-15-9-13-25(22-28)23-29(33)34/h5-7,9,11-13,15-19,22H,2-4,8,10,14,20-21,23H2,1H3,(H,31,35)(H,33,34)
InChIKeyXJIOIFXLJWSOBT-UHFFFAOYSA-N
XLogP7.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10370085
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 10391439) is 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is CCCCCCNC(=O)N(CCCc1ccccc1)c1ccc(Sc2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is XJIOIFXLJWSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-2-3-4-8-20-31-30(35)32(21-10-14-24-11-6-5-7-12-24)26-16-18-27(19-17-26)36-28-15-9-13-25(22-28)23-29(33)34/h5-7,9,11-13,15-19,22H,2-4,8,10,14,20-21,23H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 504.70 g/mol, XLogP of 7.19, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).