2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid

C35H42N2O6 — CID 174536383

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
SMILESCCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)CC1CC1
InChIInChI=1S/C35H42N2O6/c1-2-3-14-33(38)37(25-27-15-16-27)23-9-24-42-29-20-17-26(18-21-29)19-22-31(34(39)40)36-30-12-7-8-13-32(30)43-35(41)28-10-5-4-6-11-28/h4-8,10-13,17-18,20-21,27,31,36H,2-3,9,14-16,19,22-25H2,1H3,(H,39,40)
InChIKeyBKAQUNDZIZVTEE-UHFFFAOYSA-N
MW586.73 g/mol
LogP6.60
Rot. Bonds18

About 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid

2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid (PubChem CID 174536383) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
PubChem CID174536383
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
SMILESCCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)CC1CC1
InChIInChI=1S/C35H42N2O6/c1-2-3-14-33(38)37(25-27-15-16-27)23-9-24-42-29-20-17-26(18-21-29)19-22-31(34(39)40)36-30-12-7-8-13-32(30)43-35(41)28-10-5-4-6-11-28/h4-8,10-13,17-18,20-21,27,31,36H,2-3,9,14-16,19,22-25H2,1H3,(H,39,40)
InChIKeyBKAQUNDZIZVTEE-UHFFFAOYSA-N
XLogP6.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
CID 174536345
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
CID 175250262
2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
CID 174522896
2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 174523043
2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 174536359
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(hexanoyl)amino]propoxy]phenyl]propanoate
CID 69125760
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127645
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate
CID 69127929

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid (CID 174536383) is 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid is CCCCC(=O)N(CCCOc1ccc(CCC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1)CC1CC1.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid?
The InChIKey is BKAQUNDZIZVTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-2-3-14-33(38)37(25-27-15-16-27)23-9-24-42-29-20-17-26(18-21-29)19-22-31(34(39)40)36-30-12-7-8-13-32(30)43-35(41)28-10-5-4-6-11-28/h4-8,10-13,17-18,20-21,27,31,36H,2-3,9,14-16,19,22-25H2,1H3,(H,39,40).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid has a molecular weight of 586.73 g/mol, XLogP of 6.60, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 174536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).