2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid

C33H29N3O4 — CID 67614567

IUPAC2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
SMILESN#Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C33H29N3O4/c34-21-26-9-7-8-25(18-26)19-29(32(39)35-22-24-16-14-23(15-17-24)20-30(37)38)36-33(40)31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-18,29,31H,19-20,22H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyOQHBERZRCWYQHG-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.36
Rot. Bonds11

About 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid

2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid (PubChem CID 67614567) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
PubChem CID67614567
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
SMILESN#Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C33H29N3O4/c34-21-26-9-7-8-25(18-26)19-29(32(39)35-22-24-16-14-23(15-17-24)20-30(37)38)36-33(40)31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-18,29,31H,19-20,22H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyOQHBERZRCWYQHG-UHFFFAOYSA-N
XLogP4.36
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 2666614
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
CID 70280287
(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
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-[[(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoyl]amino]ethyl-dimethylazanium
CID 2366827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid (CID 67614567) is 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid is N#Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is OQHBERZRCWYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c34-21-26-9-7-8-25(18-26)19-29(32(39)35-22-24-16-14-23(15-17-24)20-30(37)38)36-33(40)31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-18,29,31H,19-20,22H2,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 531.61 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 67614567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).