2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid

C44H41N7O5 — CID 20707264

About 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid

2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 20707264) has the molecular formula C44H41N7O5 and a molecular weight of 747.86 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 20707264
• Molecular Formula: C44H41N7O5
• Molecular Weight: 747.86 g/mol
• Exact Mass: 747.32
• IUPAC Name: 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: O=C(NC(CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C44H41N7O5/c52-40(47-30-38(41(53)54)49-43(55)56-31-32-14-5-1-6-15-32)33-22-23-39-34(28-33)29-48-51(39)26-13-24-45-42-46-25-27-50(42)44(35-16-7-2-8-17-35,36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-12,14-23,25,27-29,38H,13,24,26,30-31H2,(H,45,46)(H,47,52)(H,49,55)(H,53,54)
• InChIKey: CPFMFCZKHIOLAU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 152.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.86
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid (CID 20707264) is 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid is O=C(NC(CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is CPFMFCZKHIOLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O5/c52-40(47-30-38(41(53)54)49-43(55)56-31-32-14-5-1-6-15-32)33-22-23-39-34(28-33)29-48-51(39)26-13-24-45-42-46-25-27-50(42)44(35-16-7-2-8-17-35,36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-12,14-23,25,27-29,38H,13,24,26,30-31H2,(H,45,46)(H,47,52)(H,49,55)(H,53,54).

What are the key properties of 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid?

2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 747.86 g/mol, XLogP of 6.68, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20707264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).