2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid

C31H28N2O4 — CID 101258825

IUPAC2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H28N2O4/c34-29(35)20-24-16-18-27(19-17-24)23-33(30(36)28-14-8-3-9-15-28)31(37)32(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19H,20-23H2,(H,34,35)
InChIKeyWLRCABWGONNACB-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.78
Rot. Bonds9

About 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid

2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid (PubChem CID 101258825) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid
PubChem CID101258825
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H28N2O4/c34-29(35)20-24-16-18-27(19-17-24)23-33(30(36)28-14-8-3-9-15-28)31(37)32(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19H,20-23H2,(H,34,35)
InChIKeyWLRCABWGONNACB-UHFFFAOYSA-N
XLogP5.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid
CID 101258828
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
N,N-dibenzyl-4-[2-(hydroxyamino)-2-oxoethyl]benzamide
CID 71519573
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
naphthalene;2-phenylacetic acid
CID 174965541
2-phenylacetic acid;propanedioic acid
CID 159349511
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid (CID 101258825) is 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid?
The InChIKey is WLRCABWGONNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-29(35)20-24-16-18-27(19-17-24)23-33(30(36)28-14-8-3-9-15-28)31(37)32(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19H,20-23H2,(H,34,35).
What are the key properties of 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid?
2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid has a molecular weight of 492.58 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 101258825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).