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

C28H35N7O5S — CID 142064707

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

3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid (PubChem CID 142064707) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 142064707
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
• SMILES: CCCCCc1ccc(S(=O)(=O)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)cc1
• InChI: InChI=1S/C28H35N7O5S/c1-2-3-4-6-20-7-10-23(11-8-20)41(39,40)34-24(27(37)38)19-32-26(36)21-9-12-25-22(17-21)18-33-35(25)16-5-13-29-28-30-14-15-31-28/h7-12,14-15,17-18,24,34H,2-6,13,16,19H2,1H3,(H,32,36)(H,37,38)(H2,29,30,31)
• InChIKey: FOMFYWTWCWBAFM-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 171.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.16
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 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid (CID 142064707) is 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid.

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

The canonical SMILES for 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid is CCCCCc1ccc(S(=O)(=O)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)cc1.

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

The InChIKey is FOMFYWTWCWBAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-2-3-4-6-20-7-10-23(11-8-20)41(39,40)34-24(27(37)38)19-32-26(36)21-9-12-25-22(17-21)18-33-35(25)16-5-13-29-28-30-14-15-31-28/h7-12,14-15,17-18,24,34H,2-6,13,16,19H2,1H3,(H,32,36)(H,37,38)(H2,29,30,31).

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

3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid has a molecular weight of 581.70 g/mol, XLogP of 3.16, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 142064707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).