2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid

C46H49N7O11S — CID 10284519

About 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid

2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid (PubChem CID 10284519) has the molecular formula C46H49N7O11S and a molecular weight of 908.00 g/mol. Its IUPAC name is 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid
• PubChem CID: 10284519
• Molecular Formula: C46H49N7O11S
• Molecular Weight: 908.00 g/mol
• Exact Mass: 907.32
• IUPAC Name: 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid
• SMILES: CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)NC(CC(=O)O)C(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C46H49N7O11S/c1-46(2,21-11-12-22-64-41-24-34(30-13-5-3-6-14-30)23-35(51-41)31-15-7-4-8-16-31)29-48-44(58)36(25-40(54)50-37(45(59)60)26-42(55)56)52-43(57)33-19-20-39(47-27-33)53-49-28-32-17-9-10-18-38(32)65(61,62)63/h3-10,13-20,23-24,27-28,36-37H,11-12,21-22,25-26,29H2,1-2H3,(H,47,53)(H,48,58)(H,50,54)(H,52,57)(H,55,56)(H,59,60)(H,61,62,63)/b49-28+
• InChIKey: HDUNTKLGTMMSRV-GBIUOOPFSA-N
• XLogP: 5.43
• TPSA: 275.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.00
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid (CID 10284519) is 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)NC(CC(=O)O)C(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid?

The InChIKey is HDUNTKLGTMMSRV-GBIUOOPFSA-N. The full InChI is InChI=1S/C46H49N7O11S/c1-46(2,21-11-12-22-64-41-24-34(30-13-5-3-6-14-30)23-35(51-41)31-15-7-4-8-16-31)29-48-44(58)36(25-40(54)50-37(45(59)60)26-42(55)56)52-43(57)33-19-20-39(47-27-33)53-49-28-32-17-9-10-18-38(32)65(61,62)63/h3-10,13-20,23-24,27-28,36-37H,11-12,21-22,25-26,29H2,1-2H3,(H,47,53)(H,48,58)(H,50,54)(H,52,57)(H,55,56)(H,59,60)(H,61,62,63)/b49-28+.

What are the key properties of 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid?

2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid has a molecular weight of 908.00 g/mol, XLogP of 5.43, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 10284519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).