2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid

C31H33N3O5 — CID 70073818

IUPAC2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)CCN(C(=O)NCc1ccccc1)C(CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O
InChIInChI=1S/C31H33N3O5/c1-21(2)15-17-33(31(39)32-20-22-9-5-3-6-10-22)27(30(37)38)16-18-34-28(35)25-14-13-24(19-26(25)29(34)36)23-11-7-4-8-12-23/h3-14,19,21,27H,15-18,20H2,1-2H3,(H,32,39)(H,37,38)
InChIKeyLJVBEAKEDIMKFX-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.05
Rot. Bonds11

About 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid

2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (PubChem CID 70073818) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
PubChem CID70073818
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)CCN(C(=O)NCc1ccccc1)C(CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O
InChIInChI=1S/C31H33N3O5/c1-21(2)15-17-33(31(39)32-20-22-9-5-3-6-10-22)27(30(37)38)16-18-34-28(35)25-14-13-24(19-26(25)29(34)36)23-11-7-4-8-12-23/h3-14,19,21,27H,15-18,20H2,1-2H3,(H,32,39)(H,37,38)
InChIKeyLJVBEAKEDIMKFX-UHFFFAOYSA-N
XLogP5.05
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The IUPAC name of 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (CID 70073818) is 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is CC(C)CCN(C(=O)NCc1ccccc1)C(CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O.
What is the InChIKey of 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The InChIKey is LJVBEAKEDIMKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-21(2)15-17-33(31(39)32-20-22-9-5-3-6-10-22)27(30(37)38)16-18-34-28(35)25-14-13-24(19-26(25)29(34)36)23-11-7-4-8-12-23/h3-14,19,21,27H,15-18,20H2,1-2H3,(H,32,39)(H,37,38).
What are the key properties of 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is sourced from PubChem (CID 70073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).