methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate

C41H44N2O2 — CID 135014285

IUPACmethyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
SMILESCOC(=O)C(CN(Cc1ccccc1)C(C)c1ccccc1)C(c1ccccc1)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C41H44N2O2/c1-32(36-23-13-6-14-24-36)42(29-34-19-9-4-10-20-34)31-39(41(44)45-3)40(38-27-17-8-18-28-38)43(30-35-21-11-5-12-22-35)33(2)37-25-15-7-16-26-37/h4-28,32-33,39-40H,29-31H2,1-3H3
InChIKeyWYTAOFLXBDWMMC-UHFFFAOYSA-N
MW596.82 g/mol
LogP9.04
Rot. Bonds14

About methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate

methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate (PubChem CID 135014285) has the molecular formula C41H44N2O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
PubChem CID135014285
Molecular FormulaC41H44N2O2
Molecular Weight596.82 g/mol
Exact Mass596.34
IUPAC Namemethyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
SMILESCOC(=O)C(CN(Cc1ccccc1)C(C)c1ccccc1)C(c1ccccc1)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C41H44N2O2/c1-32(36-23-13-6-14-24-36)42(29-34-19-9-4-10-20-34)31-39(41(44)45-3)40(38-27-17-8-18-28-38)43(30-35-21-11-5-12-22-35)33(2)37-25-15-7-16-26-37/h4-28,32-33,39-40H,29-31H2,1-3H3
InChIKeyWYTAOFLXBDWMMC-UHFFFAOYSA-N
XLogP9.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
CID 59071610
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(2R)-N-benzyl-2-bromo-3-methoxy-N-[(1R)-1-phenylethyl]propan-1-amine
CID 101466820
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate (CID 135014285) is methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate is COC(=O)C(CN(Cc1ccccc1)C(C)c1ccccc1)C(c1ccccc1)N(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate?
The InChIKey is WYTAOFLXBDWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O2/c1-32(36-23-13-6-14-24-36)42(29-34-19-9-4-10-20-34)31-39(41(44)45-3)40(38-27-17-8-18-28-38)43(30-35-21-11-5-12-22-35)33(2)37-25-15-7-16-26-37/h4-28,32-33,39-40H,29-31H2,1-3H3.
What are the key properties of methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate?
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate has a molecular weight of 596.82 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate is sourced from PubChem (CID 135014285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).