methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate

C36H35N3O5 — CID 10930003

IUPACmethyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H35N3O5/c1-25-11-9-12-26(19-25)21-32(39-35(41)33(28-14-5-3-6-15-28)29-16-7-4-8-17-29)34(40)38-31(22-37)24-44-23-27-13-10-18-30(20-27)36(42)43-2/h3-20,31-33H,21,23-24H2,1-2H3,(H,38,40)(H,39,41)/t31-,32+/m1/s1
InChIKeyLXZIWFHPXKJKGS-ZWXJPIIXSA-N
MW589.69 g/mol
LogP4.87
Rot. Bonds13

About methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate

methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate (PubChem CID 10930003) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate
PubChem CID10930003
Molecular FormulaC36H35N3O5
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Namemethyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H35N3O5/c1-25-11-9-12-26(19-25)21-32(39-35(41)33(28-14-5-3-6-15-28)29-16-7-4-8-17-29)34(40)38-31(22-37)24-44-23-27-13-10-18-30(20-27)36(42)43-2/h3-20,31-33H,21,23-24H2,1-2H3,(H,38,40)(H,39,41)/t31-,32+/m1/s1
InChIKeyLXZIWFHPXKJKGS-ZWXJPIIXSA-N
XLogP4.87
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate (CID 10930003) is methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate is COC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate?
The InChIKey is LXZIWFHPXKJKGS-ZWXJPIIXSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-25-11-9-12-26(19-25)21-32(39-35(41)33(28-14-5-3-6-15-28)29-16-7-4-8-17-29)34(40)38-31(22-37)24-44-23-27-13-10-18-30(20-27)36(42)43-2/h3-20,31-33H,21,23-24H2,1-2H3,(H,38,40)(H,39,41)/t31-,32+/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate?
methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate has a molecular weight of 589.69 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoate is sourced from PubChem (CID 10930003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).