methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate

C39H34N2O4 — CID 67535127

IUPACmethyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN2C=Cc3ccccc3-c3ccccc32)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C39H34N2O4/c1-44-39(43)36(40-35-17-9-7-16-34(35)38(42)30-12-3-2-4-13-30)27-28-19-21-31(22-20-28)45-26-25-41-24-23-29-11-5-6-14-32(29)33-15-8-10-18-37(33)41/h2-24,36,40H,25-27H2,1H3/t36-/m0/s1
InChIKeyNVDLEZCFBPIPHA-BHVANESWSA-N
MW594.71 g/mol
LogP7.65
Rot. Bonds11

About methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate

methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate (PubChem CID 67535127) has the molecular formula C39H34N2O4 and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
PubChem CID67535127
Molecular FormulaC39H34N2O4
Molecular Weight594.71 g/mol
Exact Mass594.25
IUPAC Namemethyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN2C=Cc3ccccc3-c3ccccc32)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C39H34N2O4/c1-44-39(43)36(40-35-17-9-7-16-34(35)38(42)30-12-3-2-4-13-30)27-28-19-21-31(22-20-28)45-26-25-41-24-23-29-11-5-6-14-32(29)33-15-8-10-18-37(33)41/h2-24,36,40H,25-27H2,1H3/t36-/m0/s1
InChIKeyNVDLEZCFBPIPHA-BHVANESWSA-N
XLogP7.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.65
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)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
CID 10121358
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
CID 10530907
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate
CID 69125692
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
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-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
CID 69125904
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
CID 69127596

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?
The IUPAC name of methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate (CID 67535127) is methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate is COC(=O)[C@H](Cc1ccc(OCCN2C=Cc3ccccc3-c3ccccc32)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?
The InChIKey is NVDLEZCFBPIPHA-BHVANESWSA-N. The full InChI is InChI=1S/C39H34N2O4/c1-44-39(43)36(40-35-17-9-7-16-34(35)38(42)30-12-3-2-4-13-30)27-28-19-21-31(22-20-28)45-26-25-41-24-23-29-11-5-6-14-32(29)33-15-8-10-18-37(33)41/h2-24,36,40H,25-27H2,1H3/t36-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?
methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate has a molecular weight of 594.71 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(2-benzo[d][1]benzazepin-5-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate is sourced from PubChem (CID 67535127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).