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

C29H34N2O3S — CID 10051270

IUPAC[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCNC(=O)N(c1cccc(Sc2cccc(OC(=O)CCC)c2)c1)C(C)c1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-4-6-19-30-29(33)31(22(3)23-13-8-7-9-14-23)24-15-10-17-26(20-24)35-27-18-11-16-25(21-27)34-28(32)12-5-2/h7-11,13-18,20-22H,4-6,12,19H2,1-3H3,(H,30,33)
InChIKeyGIZBJFIEMGROMS-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.62
Rot. Bonds11

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

[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 10051270) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID10051270
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCNC(=O)N(c1cccc(Sc2cccc(OC(=O)CCC)c2)c1)C(C)c1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-4-6-19-30-29(33)31(22(3)23-13-8-7-9-14-23)24-15-10-17-26(20-24)35-27-18-11-16-25(21-27)34-28(32)12-5-2/h7-11,13-18,20-22H,4-6,12,19H2,1-3H3,(H,30,33)
InChIKeyGIZBJFIEMGROMS-UHFFFAOYSA-N
XLogP7.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 10436854
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90890174
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
CID 42702967
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905

Frequently Asked Questions

What is the IUPAC name of [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (CID 10051270) is [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is CCCCNC(=O)N(c1cccc(Sc2cccc(OC(=O)CCC)c2)c1)C(C)c1ccccc1.
What is the InChIKey of [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is GIZBJFIEMGROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-4-6-19-30-29(33)31(22(3)23-13-8-7-9-14-23)24-15-10-17-26(20-24)35-27-18-11-16-25(21-27)34-28(32)12-5-2/h7-11,13-18,20-22H,4-6,12,19H2,1-3H3,(H,30,33).
What are the key properties of [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
[3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 490.67 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[butylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 10051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).