(2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid

C26H31N7O5S — CID 18660417

About (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid

(2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid (PubChem CID 18660417) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid
• PubChem CID: 18660417
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(CCCNc3ncc[nH]3)nn(C)c2c1)C(=O)O
• InChI: InChI=1S/C26H31N7O5S/c1-16-6-4-7-17(2)23(16)39(37,38)32-21(25(35)36)15-30-24(34)18-9-10-19-20(31-33(3)22(19)14-18)8-5-11-27-26-28-12-13-29-26/h4,6-7,9-10,12-14,21,32H,5,8,11,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29)/t21-/m0/s1
• InChIKey: ANDFUMPCQZLYML-NRFANRHFSA-N
• XLogP: 2.12
• TPSA: 171.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid (CID 18660417) is (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid is Cc1cccc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(CCCNc3ncc[nH]3)nn(C)c2c1)C(=O)O.

What is the InChIKey of (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid?

The InChIKey is ANDFUMPCQZLYML-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-16-6-4-7-17(2)23(16)39(37,38)32-21(25(35)36)15-30-24(34)18-9-10-19-20(31-33(3)22(19)14-18)8-5-11-27-26-28-12-13-29-26/h4,6-7,9-10,12-14,21,32H,5,8,11,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29)/t21-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid?

(2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid has a molecular weight of 553.65 g/mol, XLogP of 2.12, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[3-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).