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

C30H31N3O7 — CID 10370197

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

4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid (PubChem CID 10370197) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
• PubChem CID: 10370197
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H31N3O7/c1-17(2)13-25(26(34)31-16-18-7-9-19(10-8-18)29(37)38)32-24(30(39)40)11-12-33-27(35)22-14-20-5-3-4-6-21(20)15-23(22)28(33)36/h3-10,14-15,17,24-25,32H,11-13,16H2,1-2H3,(H,31,34)(H,37,38)(H,39,40)/t24-,25+/m1/s1
• InChIKey: DMYQQPUOQMOFJU-RPBOFIJWSA-N
• XLogP: 3.30
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
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-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid (CID 10370197) is 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid.

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

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

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

The InChIKey is DMYQQPUOQMOFJU-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-17(2)13-25(26(34)31-16-18-7-9-19(10-8-18)29(37)38)32-24(30(39)40)11-12-33-27(35)22-14-20-5-3-4-6-21(20)15-23(22)28(33)36/h3-10,14-15,17,24-25,32H,11-13,16H2,1-2H3,(H,31,34)(H,37,38)(H,39,40)/t24-,25+/m1/s1.

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

4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid has a molecular weight of 545.59 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10370197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).