3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid

C24H26N4O8S — CID 22503995

About 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid

3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid (PubChem CID 22503995) has the molecular formula C24H26N4O8S and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
• PubChem CID: 22503995
• Molecular Formula: C24H26N4O8S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
• SMILES: CON(C)C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12
• InChI: InChI=1S/C24H26N4O8S/c1-28(35-2)24(32)19(14-22(29)30)27-37(33,34)21-9-8-16(23(25)31)13-20(21)36-12-10-15-5-3-7-18-17(15)6-4-11-26-18/h3-9,11,13,19,27H,10,12,14H2,1-2H3,(H2,25,31)(H,29,30)
• InChIKey: UHGFMOBGLQDNKW-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 178.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid (CID 22503995) is 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid is CON(C)C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12.

What is the InChIKey of 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid?

The InChIKey is UHGFMOBGLQDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8S/c1-28(35-2)24(32)19(14-22(29)30)27-37(33,34)21-9-8-16(23(25)31)13-20(21)36-12-10-15-5-3-7-18-17(15)6-4-11-26-18/h3-9,11,13,19,27H,10,12,14H2,1-2H3,(H2,25,31)(H,29,30).

What are the key properties of 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid?

3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid has a molecular weight of 530.56 g/mol, XLogP of 1.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22503995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).