(2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid

C42H44N10O10S2 — CID 142212965

About (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid

(2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid (PubChem CID 142212965) has the molecular formula C42H44N10O10S2 and a molecular weight of 913.01 g/mol. Its IUPAC name is (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid
• PubChem CID: 142212965
• Molecular Formula: C42H44N10O10S2
• Molecular Weight: 913.01 g/mol
• Exact Mass: 912.27
• IUPAC Name: (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C42H44N10O10S2/c1-25-17-26(2)38(27(3)18-25)63(58,59)51-33(41(56)57)23-47-40(55)32-24-52(34-19-28(9-11-31(34)37(32)53)20-48-42-44-14-15-45-42)16-6-13-43-39(54)30-10-12-36(46-21-30)50-49-22-29-7-4-5-8-35(29)64(60,61)62/h4-5,7-12,14-15,17-19,21-22,24,33,51H,6,13,16,20,23H2,1-3H3,(H,43,54)(H,46,50)(H,47,55)(H,56,57)(H2,44,45,48)(H,60,61,62)/b49-22+/t33-/m1/s1
• InChIKey: TZANJGVZTADTII-CTCQOGJFSA-N
• XLogP: 3.33
• TPSA: 296.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.01
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid?

The IUPAC name of (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid (CID 142212965) is (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid?

The InChIKey is TZANJGVZTADTII-CTCQOGJFSA-N. The full InChI is InChI=1S/C42H44N10O10S2/c1-25-17-26(2)38(27(3)18-25)63(58,59)51-33(41(56)57)23-47-40(55)32-24-52(34-19-28(9-11-31(34)37(32)53)20-48-42-44-14-15-45-42)16-6-13-43-39(54)30-10-12-36(46-21-30)50-49-22-29-7-4-5-8-35(29)64(60,61)62/h4-5,7-12,14-15,17-19,21-22,24,33,51H,6,13,16,20,23H2,1-3H3,(H,43,54)(H,46,50)(H,47,55)(H,56,57)(H2,44,45,48)(H,60,61,62)/b49-22+/t33-/m1/s1.

What are the key properties of (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid?

(2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid has a molecular weight of 913.01 g/mol, XLogP of 3.33, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[7-[(1H-imidazol-2-ylamino)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)sulfonylamino]propanoic acid is sourced from PubChem (CID 142212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).