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

C31H33N3O5 — CID 70073819

IUPAC(2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)CCN(C(=O)NCc1ccccc1)[C@H](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)/t27-/m1/s1
InChIKeyLJVBEAKEDIMKFX-HHHXNRCGSA-N
MW527.62 g/mol
LogP5.05
Rot. Bonds11

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

(2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (PubChem CID 70073819) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
PubChem CID70073819
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)CCN(C(=O)NCc1ccccc1)[C@H](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)/t27-/m1/s1
InChIKeyLJVBEAKEDIMKFX-HHHXNRCGSA-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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Related Compounds

2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
CID 70073818
4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
CID 67556013
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid
CID 70086665
tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate
CID 54468565
4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 10370197
4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 18325309
tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 19017445
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]pentan-2-yl]amino]butanoic acid
CID 10415842
2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
CID 18325486
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (CID 70073819) is (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is CC(C)CCN(C(=O)NCc1ccccc1)[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The InChIKey is LJVBEAKEDIMKFX-HHHXNRCGSA-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)/t27-/m1/s1.
What are the key properties of (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
(2R)-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 (2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is sourced from PubChem (CID 70073819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).