4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid

C35H33N3O5 — CID 11731499

IUPAC4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C35H33N3O5/c1-24-9-8-10-26(19-24)20-31(38-34(40)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28)33(39)37-30(21-36)23-43-22-25-15-17-29(18-16-25)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
InChIKeyKWJOGUHCWTVWLM-JSOSNVBQSA-N
MW575.67 g/mol
LogP4.78
Rot. Bonds13

About 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid

4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid (PubChem CID 11731499) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
PubChem CID11731499
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C35H33N3O5/c1-24-9-8-10-26(19-24)20-31(38-34(40)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28)33(39)37-30(21-36)23-43-22-25-15-17-29(18-16-25)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
InChIKeyKWJOGUHCWTVWLM-JSOSNVBQSA-N
XLogP4.78
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The IUPAC name of 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid (CID 11731499) is 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The InChIKey is KWJOGUHCWTVWLM-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-24-9-8-10-26(19-24)20-31(38-34(40)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28)33(39)37-30(21-36)23-43-22-25-15-17-29(18-16-25)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1.
What are the key properties of 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid has a molecular weight of 575.67 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid is sourced from PubChem (CID 11731499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).