(2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

C31H33N3O5 — CID 10459563

About (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

(2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 10459563) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• PubChem CID: 10459563
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C31H33N3O5/c1-19(2)15-27(30(37)33-13-11-20-7-3-6-10-23(20)18-33)32-26(31(38)39)12-14-34-28(35)24-16-21-8-4-5-9-22(21)17-25(24)29(34)36/h3-10,16-17,19,26-27,32H,11-15,18H2,1-2H3,(H,38,39)/t26-,27+/m1/s1
• InChIKey: PEYDLXUGPQEGEZ-SXOMAYOGSA-N
• XLogP: 3.87
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 10459563) is (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The InChIKey is PEYDLXUGPQEGEZ-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-19(2)15-27(30(37)33-13-11-20-7-3-6-10-23(20)18-33)32-26(31(38)39)12-14-34-28(35)24-16-21-8-4-5-9-22(21)17-25(24)29(34)36/h3-10,16-17,19,26-27,32H,11-15,18H2,1-2H3,(H,38,39)/t26-,27+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

(2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 527.62 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10459563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).