3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid

C35H33N3O5 — CID 12968472

IUPAC3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C35H33N3O5/c1-24-10-8-11-25(20-24)21-31(38-34(40)32(26-12-4-2-5-13-26)27-14-6-3-7-15-27)33(39)37-29(23-36)18-19-43-30-17-9-16-28(22-30)35(41)42/h2-17,20,22,29,31-32H,18-19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t29-,31-/m0/s1
InChIKeyYBMNVNSNGYYGDV-SMCANUKXSA-N
MW575.67 g/mol
LogP5.03
Rot. Bonds13

About 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid

3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid (PubChem CID 12968472) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
PubChem CID12968472
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C35H33N3O5/c1-24-10-8-11-25(20-24)21-31(38-34(40)32(26-12-4-2-5-13-26)27-14-6-3-7-15-27)33(39)37-29(23-36)18-19-43-30-17-9-16-28(22-30)35(41)42/h2-17,20,22,29,31-32H,18-19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t29-,31-/m0/s1
InChIKeyYBMNVNSNGYYGDV-SMCANUKXSA-N
XLogP5.03
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid with MolForge

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Related Compounds

3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
CID 126680992
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-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 69265745
(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
CID 102024306
N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(5-methyl-3-pyridinyl)propanamide
CID 10884139
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
methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate
CID 70297007

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid?
The IUPAC name of 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid (CID 12968472) is 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCOc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid?
The InChIKey is YBMNVNSNGYYGDV-SMCANUKXSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-24-10-8-11-25(20-24)21-31(38-34(40)32(26-12-4-2-5-13-26)27-14-6-3-7-15-27)33(39)37-29(23-36)18-19-43-30-17-9-16-28(22-30)35(41)42/h2-17,20,22,29,31-32H,18-19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t29-,31-/m0/s1.
What are the key properties of 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid?
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid has a molecular weight of 575.67 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 12968472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).