tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C38H43F3N6O4 — CID 143630489

About tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 143630489) has the molecular formula C38H43F3N6O4 and a molecular weight of 704.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 143630489
• Molecular Formula: C38H43F3N6O4
• Molecular Weight: 704.79 g/mol
• Exact Mass: 704.33
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C#CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H43F3N6O4/c1-8-9-20-46(34(48)50-36(2,3)4)23-30-44-31(32(45-30)38(39,40)41)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28-22-42-33(43-28)29-11-10-21-47(29)35(49)51-37(5,6)7/h1,12-19,22,29H,9-11,20-21,23H2,2-7H3,(H,42,43)(H,44,45)/t29-/m0/s1
• InChIKey: NHTJVFQZUGBGTQ-LJAQVGFWSA-N
• XLogP: 8.98
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.79
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 143630489) is tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is C#CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is NHTJVFQZUGBGTQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H43F3N6O4/c1-8-9-20-46(34(48)50-36(2,3)4)23-30-44-31(32(45-30)38(39,40)41)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28-22-42-33(43-28)29-11-10-21-47(29)35(49)51-37(5,6)7/h1,12-19,22,29H,9-11,20-21,23H2,2-7H3,(H,42,43)(H,44,45)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 704.79 g/mol, XLogP of 8.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143630489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).