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

C29H29N3O5 — CID 126680992

IUPAC3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H29N3O5/c1-20-7-5-10-22(13-20)15-26(32-27(33)16-21-8-3-2-4-9-21)28(34)31-25(17-30)19-37-18-23-11-6-12-24(14-23)29(35)36/h2-14,25-26H,15-16,18-19H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t25-,26+/m1/s1
InChIKeyUEHUGVPEJVEAHZ-FTJBHMTQSA-N
MW499.57 g/mol
LogP3.19
Rot. Bonds12

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

3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid (PubChem CID 126680992) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
PubChem CID126680992
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H29N3O5/c1-20-7-5-10-22(13-20)15-26(32-27(33)16-21-8-3-2-4-9-21)28(34)31-25(17-30)19-37-18-23-11-6-12-24(14-23)29(35)36/h2-14,25-26H,15-16,18-19H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t25-,26+/m1/s1
InChIKeyUEHUGVPEJVEAHZ-FTJBHMTQSA-N
XLogP3.19
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate
CID 11005847
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
CID 12968472
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate
CID 11124883
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11114029
3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid
CID 23533839
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
N-(1-cyanobutyl)-2-(3-methylphenyl)acetamide
CID 55067567
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid (CID 126680992) is 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid?
The InChIKey is UEHUGVPEJVEAHZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-20-7-5-10-22(13-20)15-26(32-27(33)16-21-8-3-2-4-9-21)28(34)31-25(17-30)19-37-18-23-11-6-12-24(14-23)29(35)36/h2-14,25-26H,15-16,18-19H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t25-,26+/m1/s1.
What are the key properties of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid?
3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid has a molecular weight of 499.57 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid is sourced from PubChem (CID 126680992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).