(2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

C42H42N10O11S2 — CID 59040659

About (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

(2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (PubChem CID 59040659) has the molecular formula C42H42N10O11S2 and a molecular weight of 926.99 g/mol. Its IUPAC name is (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

Molecular Properties

• Compound Name: (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• PubChem CID: 59040659
• Molecular Formula: C42H42N10O11S2
• Molecular Weight: 926.99 g/mol
• Exact Mass: 926.25
• IUPAC Name: (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)/N=C(\CNC(=O)c2cn(CCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4nccn4O)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C42H42N10O11S2/c1-25-17-26(2)38(27(3)18-25)64(59,60)50-33(41(56)57)23-46-40(55)32-24-51(34-19-28(9-11-31(34)37(32)53)20-47-42-44-14-16-52(42)58)15-6-13-43-39(54)30-10-12-36(45-21-30)49-48-22-29-7-4-5-8-35(29)65(61,62)63/h4-5,7-12,14,16-19,21-22,24,58H,6,13,15,20,23H2,1-3H3,(H,43,54)(H,44,47)(H,45,49)(H,46,55)(H,56,57)(H,61,62,63)/b48-22+,50-33+
• InChIKey: YATHTGMMIAOWME-MENWPRSQSA-N
• XLogP: 3.52
• TPSA: 305.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.99
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The IUPAC name of (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (CID 59040659) is (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

What is the SMILES notation for (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The canonical SMILES for (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is Cc1cc(C)c(S(=O)(=O)/N=C(\CNC(=O)c2cn(CCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4nccn4O)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The InChIKey is YATHTGMMIAOWME-MENWPRSQSA-N. The full InChI is InChI=1S/C42H42N10O11S2/c1-25-17-26(2)38(27(3)18-25)64(59,60)50-33(41(56)57)23-46-40(55)32-24-51(34-19-28(9-11-31(34)37(32)53)20-47-42-44-14-16-52(42)58)15-6-13-43-39(54)30-10-12-36(45-21-30)49-48-22-29-7-4-5-8-35(29)65(61,62)63/h4-5,7-12,14,16-19,21-22,24,58H,6,13,15,20,23H2,1-3H3,(H,43,54)(H,44,47)(H,45,49)(H,46,55)(H,56,57)(H,61,62,63)/b48-22+,50-33+.

What are the key properties of (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

(2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid has a molecular weight of 926.99 g/mol, XLogP of 3.52, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is sourced from PubChem (CID 59040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).