4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid

C34H39N3O6 — CID 70091673

About 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid (PubChem CID 70091673) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
• PubChem CID: 70091673
• Molecular Formula: C34H39N3O6
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)C(C)(C)C)C(=O)NCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H39N3O6/c1-20(2)16-28(30(39)35-19-21-10-12-22(13-11-21)33(42)43)36-27(29(38)34(3,4)5)14-15-37-31(40)25-17-23-8-6-7-9-24(23)18-26(25)32(37)41/h6-13,17-18,20,27-28,36H,14-16,19H2,1-5H3,(H,35,39)(H,42,43)/t27-,28+/m1/s1
• InChIKey: KNKSELGCGOINGB-IZLXSDGUSA-N
• XLogP: 4.83
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid (CID 70091673) is 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)C(C)(C)C)C(=O)NCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid?

The InChIKey is KNKSELGCGOINGB-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-20(2)16-28(30(39)35-19-21-10-12-22(13-11-21)33(42)43)36-27(29(38)34(3,4)5)14-15-37-31(40)25-17-23-8-6-7-9-24(23)18-26(25)32(37)41/h6-13,17-18,20,27-28,36H,14-16,19H2,1-5H3,(H,35,39)(H,42,43)/t27-,28+/m1/s1.

What are the key properties of 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid?

4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid has a molecular weight of 585.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70091673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).