3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H27N3O7 — CID 71526251

About 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 71526251) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 71526251
• Molecular Formula: C24H27N3O7
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2COC(C)(C)O2)o1
• InChI: InChI=1S/C24H27N3O7/c1-12-9-10-15(33-12)17(16-11-32-24(2,3)34-16)26-19-18(21(29)22(19)30)25-14-8-6-7-13(20(14)28)23(31)27(4)5/h6-10,16-17,25-26,28H,11H2,1-5H3/t16-,17?/m0/s1
• InChIKey: BBFTWAOVJHOJQP-BHWOMJMDSA-N
• XLogP: 2.64
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 71526251) is 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2COC(C)(C)O2)o1.

What is the InChIKey of 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is BBFTWAOVJHOJQP-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-12-9-10-15(33-12)17(16-11-32-24(2,3)34-16)26-19-18(21(29)22(19)30)25-14-8-6-7-13(20(14)28)23(31)27(4)5/h6-10,16-17,25-26,28H,11H2,1-5H3/t16-,17?/m0/s1.

What are the key properties of 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 469.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 71526251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).