2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid

C22H26N8O6S — CID 22006407

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid (PubChem CID 22006407) has the molecular formula C22H26N8O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 22006407
• Molecular Formula: C22H26N8O6S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
• SMILES: Cc1noc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2c1cnn2CCCNc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C22H26N8O6S/c1-13-19(14(2)36-28-13)37(34,35)29-17(21(32)33)12-26-20(31)15-5-3-6-18-16(15)11-27-30(18)10-4-7-23-22-24-8-9-25-22/h3,5-6,8-9,11,17,29H,4,7,10,12H2,1-2H3,(H,26,31)(H,32,33)(H2,23,24,25)
• InChIKey: OBNANQRELQCJFH-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 197.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid (CID 22006407) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid is Cc1noc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2c1cnn2CCCNc1ncc[nH]1)C(=O)O.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?

The InChIKey is OBNANQRELQCJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O6S/c1-13-19(14(2)36-28-13)37(34,35)29-17(21(32)33)12-26-20(31)15-5-3-6-18-16(15)11-27-30(18)10-4-7-23-22-24-8-9-25-22/h3,5-6,8-9,11,17,29H,4,7,10,12H2,1-2H3,(H,26,31)(H,32,33)(H2,23,24,25).

What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid has a molecular weight of 530.57 g/mol, XLogP of 1.03, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).