3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

C30H28N6O6S — CID 22626886

About 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (PubChem CID 22626886) has the molecular formula C30H28N6O6S and a molecular weight of 600.66 g/mol. Its IUPAC name is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 22626886
• Molecular Formula: C30H28N6O6S
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.18
• IUPAC Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
• SMILES: Cn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
• InChI: InChI=1S/C30H28N6O6S/c1-36-18-24(27(37)23-12-7-19(15-26(23)36)16-34-30-31-13-14-32-30)28(38)33-17-25(29(39)40)35-43(41,42)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-15,18,25,35H,16-17H2,1H3,(H,33,38)(H,39,40)(H2,31,32,34)
• InChIKey: KIXWXYGPRSUJBA-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 175.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (CID 22626886) is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is Cn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.

What is the InChIKey of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?

The InChIKey is KIXWXYGPRSUJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O6S/c1-36-18-24(27(37)23-12-7-19(15-26(23)36)16-34-30-31-13-14-32-30)28(38)33-17-25(29(39)40)35-43(41,42)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-15,18,25,35H,16-17H2,1H3,(H,33,38)(H,39,40)(H2,31,32,34).

What are the key properties of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid has a molecular weight of 600.66 g/mol, XLogP of 2.70, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22626886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).