tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

C49H53N7O5S — CID 18660427

About tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 18660427) has the molecular formula C49H53N7O5S and a molecular weight of 852.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
• PubChem CID: 18660427
• Molecular Formula: C49H53N7O5S
• Molecular Weight: 852.07 g/mol
• Exact Mass: 851.38
• IUPAC Name: tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)C(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C49H53N7O5S/c1-34-29-35(2)44(36(3)30-34)62(59,60)54-42(46(58)61-48(4,5)6)33-52-45(57)37-23-24-43-38(31-37)32-53-56(43)27-16-25-50-47-51-26-28-55(47)49(39-17-10-7-11-18-39,40-19-12-8-13-20-40)41-21-14-9-15-22-41/h7-15,17-24,26,28-32,42,54H,16,25,27,33H2,1-6H3,(H,50,51)(H,52,57)/t42-/m0/s1
• InChIKey: WYIWXBKIHOJBQM-WBCKFURZSA-N
• XLogP: 7.92
• TPSA: 149.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.07
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (CID 18660427) is tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)C(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The InChIKey is WYIWXBKIHOJBQM-WBCKFURZSA-N. The full InChI is InChI=1S/C49H53N7O5S/c1-34-29-35(2)44(36(3)30-34)62(59,60)54-42(46(58)61-48(4,5)6)33-52-45(57)37-23-24-43-38(31-37)32-53-56(43)27-16-25-50-47-51-26-28-55(47)49(39-17-10-7-11-18-39,40-19-12-8-13-20-40)41-21-14-9-15-22-41/h7-15,17-24,26,28-32,42,54H,16,25,27,33H2,1-6H3,(H,50,51)(H,52,57)/t42-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 852.07 g/mol, XLogP of 7.92, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 18660427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).