4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

C32H32N2O4 — CID 23016966

IUPAC4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(CCCC(=O)O)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C32H32N2O4/c1-21-8-5-12-26(18-21)32(38)33-20-23-16-17-25(11-7-15-30(35)36)29(19-23)34-31(37)22(2)27-14-6-10-24-9-3-4-13-28(24)27/h3-6,8-10,12-14,16-19,22H,7,11,15,20H2,1-2H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyUQNOYCOFPGUSMJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.23
Rot. Bonds10

About 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (PubChem CID 23016966) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
PubChem CID23016966
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(CCCC(=O)O)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C32H32N2O4/c1-21-8-5-12-26(18-21)32(38)33-20-23-16-17-25(11-7-15-30(35)36)29(19-23)34-31(37)22(2)27-14-6-10-24-9-3-4-13-28(24)27/h3-6,8-10,12-14,16-19,22H,7,11,15,20H2,1-2H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyUQNOYCOFPGUSMJ-UHFFFAOYSA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
CID 141063789
3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
CID 151684128
3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide
CID 141063781
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142116711
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
3-methyl-N-[1-(1-naphthalen-1-ylethylamino)-1-oxopropan-2-yl]benzamide
CID 112765749
N-[[4-[(3-methylphenyl)methylcarbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 10645141

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The IUPAC name of 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (CID 23016966) is 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is Cc1cccc(C(=O)NCc2ccc(CCCC(=O)O)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1.
What is the InChIKey of 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The InChIKey is UQNOYCOFPGUSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-21-8-5-12-26(18-21)32(38)33-20-23-16-17-25(11-7-15-30(35)36)29(19-23)34-31(37)22(2)27-14-6-10-24-9-3-4-13-28(24)27/h3-6,8-10,12-14,16-19,22H,7,11,15,20H2,1-2H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid has a molecular weight of 508.62 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 23016966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).