tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C53H66F2N8O4 — CID 58031913

About tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 58031913) has the molecular formula C53H66F2N8O4 and a molecular weight of 917.16 g/mol. Its IUPAC name is tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• PubChem CID: 58031913
• Molecular Formula: C53H66F2N8O4
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.52
• IUPAC Name: tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](c2nc3ccc([C@H]4CC[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCC[C@@H]8N7C(=O)OC(C)(C)C)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C53H66F2N8O4/c1-52(2,3)66-50(64)62-41-14-10-12-30(41)26-45(62)48-56-37-18-16-32(24-39(37)58-48)43-20-21-44(61(43)34-28-35(54)47(36(55)29-34)60-22-8-7-9-23-60)33-17-19-38-40(25-33)59-49(57-38)46-27-31-13-11-15-42(31)63(46)51(65)67-53(4,5)6/h16-19,24-25,28-31,41-46H,7-15,20-23,26-27H2,1-6H3,(H,56,58)(H,57,59)/t30-,31-,41-,42-,43+,44+,45-,46-/m0/s1
• InChIKey: UKVWMHVOBCBVCB-MHSPAOCZSA-N
• XLogP: 12.49
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 58031913) is tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2nc3ccc([C@H]4CC[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCC[C@@H]8N7C(=O)OC(C)(C)C)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21.

What is the InChIKey of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The InChIKey is UKVWMHVOBCBVCB-MHSPAOCZSA-N. The full InChI is InChI=1S/C53H66F2N8O4/c1-52(2,3)66-50(64)62-41-14-10-12-30(41)26-45(62)48-56-37-18-16-32(24-39(37)58-48)43-20-21-44(61(43)34-28-35(54)47(36(55)29-34)60-22-8-7-9-23-60)33-17-19-38-40(25-33)59-49(57-38)46-27-31-13-11-15-42(31)63(46)51(65)67-53(4,5)6/h16-19,24-25,28-31,41-46H,7-15,20-23,26-27H2,1-6H3,(H,56,58)(H,57,59)/t30-,31-,41-,42-,43+,44+,45-,46-/m0/s1.

What are the key properties of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 917.16 g/mol, XLogP of 12.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 58031913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).