(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

C29H32N4O7S — CID 10415842

About (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

(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 (PubChem CID 10415842) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10415842
• Molecular Formula: C29H32N4O7S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• IUPAC Name: (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
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C29H32N4O7S/c1-17(2)13-25(26(34)31-16-18-7-9-21(10-8-18)41(30,39)40)32-24(29(37)38)11-12-33-27(35)22-14-19-5-3-4-6-20(19)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)(H2,30,39,40)/t24-,25+/m1/s1
• InChIKey: BOROQFAWARDBDC-RPBOFIJWSA-N
• XLogP: 2.25
• TPSA: 175.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of (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?

The InChIKey is BOROQFAWARDBDC-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-17(2)13-25(26(34)31-16-18-7-9-21(10-8-18)41(30,39)40)32-24(29(37)38)11-12-33-27(35)22-14-19-5-3-4-6-20(19)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)(H2,30,39,40)/t24-,25+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 580.66 g/mol, XLogP of 2.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10415842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).