2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid

C33H29N3O4 — CID 10311700

IUPAC2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid
SMILESN#Cc1cccc(CN(Cc2ccc(-c3cccc(C(=O)NCCCc4ccccc4)c3)cc2)C(=O)C(=O)O)c1
InChIInChI=1S/C33H29N3O4/c34-21-26-9-4-10-27(19-26)23-36(32(38)33(39)40)22-25-14-16-28(17-15-25)29-12-5-13-30(20-29)31(37)35-18-6-11-24-7-2-1-3-8-24/h1-5,7-10,12-17,19-20H,6,11,18,22-23H2,(H,35,37)(H,39,40)
InChIKeyOKLKZPMMEUTLRC-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.20
Rot. Bonds10

About 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid

2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10311700) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10311700
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid
SMILESN#Cc1cccc(CN(Cc2ccc(-c3cccc(C(=O)NCCCc4ccccc4)c3)cc2)C(=O)C(=O)O)c1
InChIInChI=1S/C33H29N3O4/c34-21-26-9-4-10-27(19-26)23-36(32(38)33(39)40)22-25-14-16-28(17-15-25)29-12-5-13-30(20-29)31(37)35-18-6-11-24-7-2-1-3-8-24/h1-5,7-10,12-17,19-20H,6,11,18,22-23H2,(H,35,37)(H,39,40)
InChIKeyOKLKZPMMEUTLRC-UHFFFAOYSA-N
XLogP5.20
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-cyanophenyl)-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109048503
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
N',N'-dibenzyl-3-cyanobenzohydrazide
CID 9293877
2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
CID 10311105
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 134801377
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187272
3-cyano-N-[3-(N-methylanilino)propyl]benzamide
CID 24708607
3-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 25335787
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid (CID 10311700) is 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid is N#Cc1cccc(CN(Cc2ccc(-c3cccc(C(=O)NCCCc4ccccc4)c3)cc2)C(=O)C(=O)O)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is OKLKZPMMEUTLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c34-21-26-9-4-10-27(19-26)23-36(32(38)33(39)40)22-25-14-16-28(17-15-25)29-12-5-13-30(20-29)31(37)35-18-6-11-24-7-2-1-3-8-24/h1-5,7-10,12-17,19-20H,6,11,18,22-23H2,(H,35,37)(H,39,40).
What are the key properties of 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid?
2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 531.61 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl-[[4-[3-(3-phenylpropylcarbamoyl)phenyl]phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10311700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).