[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate

C38H36N2O4S — CID 90890174

IUPAC[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3Oc3ccccc3)c2)cc1
InChIInChI=1S/C38H36N2O4S/c1-2-13-37(41)44-32-23-25-33(26-24-32)45-34-20-11-17-30(28-34)40(27-12-16-29-14-5-3-6-15-29)38(42)39-35-21-9-10-22-36(35)43-31-18-7-4-8-19-31/h3-11,14-15,17-26,28H,2,12-13,16,27H2,1H3,(H,39,42)
InChIKeyUCZIKDCEYKQCFI-UHFFFAOYSA-N
MW616.78 g/mol
LogP10.01
Rot. Bonds13

About [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate

[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 90890174) has the molecular formula C38H36N2O4S and a molecular weight of 616.78 g/mol. Its IUPAC name is [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID90890174
Molecular FormulaC38H36N2O4S
Molecular Weight616.78 g/mol
Exact Mass616.24
IUPAC Name[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3Oc3ccccc3)c2)cc1
InChIInChI=1S/C38H36N2O4S/c1-2-13-37(41)44-32-23-25-33(26-24-32)45-34-20-11-17-30(28-34)40(27-12-16-29-14-5-3-6-15-29)38(42)39-35-21-9-10-22-36(35)43-31-18-7-4-8-19-31/h3-11,14-15,17-26,28H,2,12-13,16,27H2,1H3,(H,39,42)
InChIKeyUCZIKDCEYKQCFI-UHFFFAOYSA-N
XLogP10.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10370085
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
[3-[3-[benzylcarbamoyl(1-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 10436854
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
(2-acetamido-6-phenoxyphenyl) butanoate
CID 175184242

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate (CID 90890174) is [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate is CCCC(=O)Oc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccccc3Oc3ccccc3)c2)cc1.
What is the InChIKey of [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is UCZIKDCEYKQCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4S/c1-2-13-37(41)44-32-23-25-33(26-24-32)45-34-20-11-17-30(28-34)40(27-12-16-29-14-5-3-6-15-29)38(42)39-35-21-9-10-22-36(35)43-31-18-7-4-8-19-31/h3-11,14-15,17-26,28H,2,12-13,16,27H2,1H3,(H,39,42).
What are the key properties of [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate?
[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 616.78 g/mol, XLogP of 10.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 90890174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).