methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate

C40H44N2O5 — CID 69126149

IUPACmethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(C(=O)CCC2CCCCC2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C40H44N2O5/c1-46-40(45)37(41-36-20-12-11-19-35(36)39(44)32-15-7-3-8-16-32)29-31-21-24-34(25-22-31)47-28-27-42(33-17-9-4-10-18-33)38(43)26-23-30-13-5-2-6-14-30/h3-4,7-12,15-22,24-25,30,37,41H,2,5-6,13-14,23,26-29H2,1H3/t37-/m0/s1
InChIKeyIUOUYQQVYKJHNU-QNGWXLTQSA-N
MW632.80 g/mol
LogP7.89
Rot. Bonds15

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69126149) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
PubChem CID69126149
Molecular FormulaC40H44N2O5
Molecular Weight632.80 g/mol
Exact Mass632.33
IUPAC Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(C(=O)CCC2CCCCC2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C40H44N2O5/c1-46-40(45)37(41-36-20-12-11-19-35(36)39(44)32-15-7-3-8-16-32)29-31-21-24-34(25-22-31)47-28-27-42(33-17-9-4-10-18-33)38(43)26-23-30-13-5-2-6-14-30/h3-4,7-12,15-22,24-25,30,37,41H,2,5-6,13-14,23,26-29H2,1H3/t37-/m0/s1
InChIKeyIUOUYQQVYKJHNU-QNGWXLTQSA-N
XLogP7.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
CID 69127393
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
CID 87706850
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
CID 69125904
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69145255
methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127725
methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate
CID 69128402
methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate
CID 69125827
methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126460
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69125619
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69126778
methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
CID 69128256

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate (CID 69126149) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)CCC2CCCCC2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate?
The InChIKey is IUOUYQQVYKJHNU-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H44N2O5/c1-46-40(45)37(41-36-20-12-11-19-35(36)39(44)32-15-7-3-8-16-32)29-31-21-24-34(25-22-31)47-28-27-42(33-17-9-4-10-18-33)38(43)26-23-30-13-5-2-6-14-30/h3-4,7-12,15-22,24-25,30,37,41H,2,5-6,13-14,23,26-29H2,1H3/t37-/m0/s1.
What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate?
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 632.80 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).