2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

C27H27N3O4 — CID 67307051

IUPAC2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)c2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1C
InChIInChI=1S/C27H27N3O4/c1-4-24(26(32)33)30-17(3)22-14-9-19(15-23(22)25(30)31)18-7-12-21(13-8-18)29-27(34)28-20-10-5-16(2)6-11-20/h5-15,17,24H,4H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUKBYXVCRWLWHEC-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.69
Rot. Bonds6

About 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (PubChem CID 67307051) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
PubChem CID67307051
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)c2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1C
InChIInChI=1S/C27H27N3O4/c1-4-24(26(32)33)30-17(3)22-14-9-19(15-23(22)25(30)31)18-7-12-21(13-8-18)29-27(34)28-20-10-5-16(2)6-11-20/h5-15,17,24H,4H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUKBYXVCRWLWHEC-UHFFFAOYSA-N
XLogP5.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid with MolForge

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Related Compounds

methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 123307237
methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 140643607
methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
CID 123892011
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
N-[4-(3-methylphenyl)phenyl]acetamide;propane
CID 142236943
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (CID 67307051) is 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is CCC(C(=O)O)N1C(=O)c2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1C.
What is the InChIKey of 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The InChIKey is UKBYXVCRWLWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-24(26(32)33)30-17(3)22-14-9-19(15-23(22)25(30)31)18-7-12-21(13-8-18)29-27(34)28-20-10-5-16(2)6-11-20/h5-15,17,24H,4H2,1-3H3,(H,32,33)(H2,28,29,34).
What are the key properties of 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67307051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).