(2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H43N7O9S2 — CID 87708281

About (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87708281) has the molecular formula C32H43N7O9S2 and a molecular weight of 733.87 g/mol. Its IUPAC name is (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 87708281
• Molecular Formula: C32H43N7O9S2
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.26
• IUPAC Name: (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2CC(=O)c3ccc(CNc4ncc[nH]4)cc3N2CCCC[C@@H](N)CS(=O)(=O)O)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H43N7O9S2/c1-19-12-20(2)29(21(3)13-19)50(47,48)38-25(31(42)43)17-36-30(41)27-15-28(40)24-8-7-22(16-37-32-34-9-10-35-32)14-26(24)39(27)11-5-4-6-23(33)18-49(44,45)46/h7-10,12-14,23,25,27,38H,4-6,11,15-18,33H2,1-3H3,(H,36,41)(H,42,43)(H2,34,35,37)(H,44,45,46)/t23-,25+,27?/m1/s1
• InChIKey: QSTGSDNMHWWEFD-XYLRWGSLSA-N
• XLogP: 1.64
• TPSA: 253.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87708281) is (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2CC(=O)c3ccc(CNc4ncc[nH]4)cc3N2CCCC[C@@H](N)CS(=O)(=O)O)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is QSTGSDNMHWWEFD-XYLRWGSLSA-N. The full InChI is InChI=1S/C32H43N7O9S2/c1-19-12-20(2)29(21(3)13-19)50(47,48)38-25(31(42)43)17-36-30(41)27-15-28(40)24-8-7-22(16-37-32-34-9-10-35-32)14-26(24)39(27)11-5-4-6-23(33)18-49(44,45)46/h7-10,12-14,23,25,27,38H,4-6,11,15-18,33H2,1-3H3,(H,36,41)(H,42,43)(H2,34,35,37)(H,44,45,46)/t23-,25+,27?/m1/s1.

What are the key properties of (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 733.87 g/mol, XLogP of 1.64, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[(5R)-5-amino-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87708281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).