methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate

C41H46N2O5 — CID 69127393

IUPACmethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)CCC2CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C41H46N2O5/c1-47-41(46)38(42-37-20-12-11-19-36(37)40(45)34-17-9-4-10-18-34)29-32-21-24-35(25-22-32)48-28-27-43(30-33-15-7-3-8-16-33)39(44)26-23-31-13-5-2-6-14-31/h3-4,7-12,15-22,24-25,31,38,42H,2,5-6,13-14,23,26-30H2,1H3/t38-/m0/s1
InChIKeyFSZATIKGRWWBFS-LHEWISCISA-N
MW646.83 g/mol
LogP7.88
Rot. Bonds16

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69127393) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
PubChem CID69127393
Molecular FormulaC41H46N2O5
Molecular Weight646.83 g/mol
Exact Mass646.34
IUPAC Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)CCC2CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C41H46N2O5/c1-47-41(46)38(42-37-20-12-11-19-36(37)40(45)34-17-9-4-10-18-34)29-32-21-24-35(25-22-32)48-28-27-43(30-33-15-7-3-8-16-33)39(44)26-23-31-13-5-2-6-14-31/h3-4,7-12,15-22,24-25,31,38,42H,2,5-6,13-14,23,26-30H2,1H3/t38-/m0/s1
InChIKeyFSZATIKGRWWBFS-LHEWISCISA-N
XLogP7.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126149
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate
CID 69126490
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(hexanoyl)amino]propoxy]phenyl]propanoate
CID 69125760
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
CID 69127596
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
CID 87706850
(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127645
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127034
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate
CID 69127104
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate
CID 69127370
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate
CID 69125875
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-but-2-enoyl]amino]propoxy]phenyl]propanoate
CID 69126763

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate (CID 69127393) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)CCC2CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate?
The InChIKey is FSZATIKGRWWBFS-LHEWISCISA-N. The full InChI is InChI=1S/C41H46N2O5/c1-47-41(46)38(42-37-20-12-11-19-36(37)40(45)34-17-9-4-10-18-34)29-32-21-24-35(25-22-32)48-28-27-43(30-33-15-7-3-8-16-33)39(44)26-23-31-13-5-2-6-14-31/h3-4,7-12,15-22,24-25,31,38,42H,2,5-6,13-14,23,26-30H2,1H3/t38-/m0/s1.
What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate?
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 646.83 g/mol, XLogP of 7.88, 16 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-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).