2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid

C29H31ClN2O4 — CID 10239251

IUPAC2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCc1ccc(CNC(=O)c2cccc(CN(Cc3ccc(Cl)cc3)C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C29H31ClN2O4/c1-2-3-4-6-21-9-11-22(12-10-21)18-31-27(33)25-8-5-7-24(17-25)20-32(28(34)29(35)36)19-23-13-15-26(30)16-14-23/h5,7-17H,2-4,6,18-20H2,1H3,(H,31,33)(H,35,36)
InChIKeyJXSHGQOIJNUABV-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.62
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid

2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10239251) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10239251
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCc1ccc(CNC(=O)c2cccc(CN(Cc3ccc(Cl)cc3)C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C29H31ClN2O4/c1-2-3-4-6-21-9-11-22(12-10-21)18-31-27(33)25-8-5-7-24(17-25)20-32(28(34)29(35)36)19-23-13-15-26(30)16-14-23/h5,7-17H,2-4,6,18-20H2,1H3,(H,31,33)(H,35,36)
InChIKeyJXSHGQOIJNUABV-UHFFFAOYSA-N
XLogP5.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
CID 10311105
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid (CID 10239251) is 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid is CCCCCc1ccc(CNC(=O)c2cccc(CN(Cc3ccc(Cl)cc3)C(=O)C(=O)O)c2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is JXSHGQOIJNUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-2-3-4-6-21-9-11-22(12-10-21)18-31-27(33)25-8-5-7-24(17-25)20-32(28(34)29(35)36)19-23-13-15-26(30)16-14-23/h5,7-17H,2-4,6,18-20H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid?
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 507.03 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10239251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).