2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid

C30H29N3O6 — CID 129155067

About 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid

2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid (PubChem CID 129155067) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid
• PubChem CID: 129155067
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid
• SMILES: Cc1ccc([C@H](Nc2c(Nc3ccc(C)c4c3C(=O)N(c3ccccc3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C30H29N3O6/c1-15-10-12-19(22-18(15)14-33(28(22)36)20-9-7-6-8-17(20)29(37)38)31-23-24(26(35)25(23)34)32-27(30(3,4)5)21-13-11-16(2)39-21/h6-13,27,31-32H,14H2,1-5H3,(H,37,38)/t27-/m0/s1
• InChIKey: BHXMBTWSTHWLBH-MHZLTWQESA-N
• XLogP: 5.29
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid?

The IUPAC name of 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid (CID 129155067) is 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid?

The canonical SMILES for 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid is Cc1ccc([C@H](Nc2c(Nc3ccc(C)c4c3C(=O)N(c3ccccc3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid?

The InChIKey is BHXMBTWSTHWLBH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N3O6/c1-15-10-12-19(22-18(15)14-33(28(22)36)20-9-7-6-8-17(20)29(37)38)31-23-24(26(35)25(23)34)32-27(30(3,4)5)21-13-11-16(2)39-21/h6-13,27,31-32H,14H2,1-5H3,(H,37,38)/t27-/m0/s1.

What are the key properties of 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid?

2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid has a molecular weight of 527.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-methyl-3-oxo-1H-isoindol-2-yl]benzoic acid is sourced from PubChem (CID 129155067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).