tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde

C64H71F3N10O9 — CID 157174314

About tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde

tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157174314) has the molecular formula C64H71F3N10O9 and a molecular weight of 1181.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157174314
• Molecular Formula: C64H71F3N10O9
• Molecular Weight: 1181.33 g/mol
• Exact Mass: 1180.54
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3o2)cc1.O=C(Nc1ccc(-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)cc1)[C@@H]1CCCN1.O=CC(F)(F)F
• InChI: InChI=1S/C36H43N5O6.C26H27N5O2.C2HF3O/c1-35(2,3)46-33(43)40-17-7-9-27(40)31-37-21-26(39-31)23-13-16-29-24(19-23)20-30(45-29)22-11-14-25(15-12-22)38-32(42)28-10-8-18-41(28)34(44)47-36(4,5)6;32-26(21-4-2-12-28-21)30-19-8-5-16(6-9-19)24-14-18-13-17(7-10-23(18)33-24)22-15-29-25(31-22)20-3-1-11-27-20;3-2(4,5)1-6/h11-16,19-21,27-28H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,42);5-10,13-15,20-21,27-28H,1-4,11-12H2,(H,29,31)(H,30,32);1H/t27-,28-;20-,21-;/m00./s1
• InChIKey: ANVGNVATQKUWML-XJAFPYLWSA-N
• XLogP: 13.25
• TPSA: 242.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.33
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157174314) is tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3o2)cc1.O=C(Nc1ccc(-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)cc1)[C@@H]1CCCN1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is ANVGNVATQKUWML-XJAFPYLWSA-N. The full InChI is InChI=1S/C36H43N5O6.C26H27N5O2.C2HF3O/c1-35(2,3)46-33(43)40-17-7-9-27(40)31-37-21-26(39-31)23-13-16-29-24(19-23)20-30(45-29)22-11-14-25(15-12-22)38-32(42)28-10-8-18-41(28)34(44)47-36(4,5)6;32-26(21-4-2-12-28-21)30-19-8-5-16(6-9-19)24-14-18-13-17(7-10-23(18)33-24)22-15-29-25(31-22)20-3-1-11-27-20;3-2(4,5)1-6/h11-16,19-21,27-28H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,42);5-10,13-15,20-21,27-28H,1-4,11-12H2,(H,29,31)(H,30,32);1H/t27-,28-;20-,21-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1181.33 g/mol, XLogP of 13.25, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-N-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157174314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).