7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid

C24H36N2O11 — CID 160688660

About 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid

7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid (PubChem CID 160688660) has the molecular formula C24H36N2O11 and a molecular weight of 528.56 g/mol. Its IUPAC name is 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid.

Molecular Properties

• Compound Name: 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
• PubChem CID: 160688660
• Molecular Formula: C24H36N2O11
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.23
• IUPAC Name: 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
• SMILES: CNC(CCC(=O)CC(C=O)CCC(=O)NC(CCC(=O)CC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H36N2O11/c1-14(28)3-5-16(22(32)33)12-18(30)7-9-20(24(36)37)26-21(31)10-4-15(13-27)11-17(29)6-8-19(25-2)23(34)35/h13,15-16,19-20,25H,3-12H2,1-2H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: CHMWHYGJASJVGB-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 221.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The IUPAC name of 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid (CID 160688660) is 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid.

What is the SMILES notation for 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The canonical SMILES for 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid is CNC(CCC(=O)CC(C=O)CCC(=O)NC(CCC(=O)CC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The InChIKey is CHMWHYGJASJVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O11/c1-14(28)3-5-16(22(32)33)12-18(30)7-9-20(24(36)37)26-21(31)10-4-15(13-27)11-17(29)6-8-19(25-2)23(34)35/h13,15-16,19-20,25H,3-12H2,1-2H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid has a molecular weight of 528.56 g/mol, XLogP of 0.37, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid is sourced from PubChem (CID 160688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).