tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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

C48H58F2N8O2 — CID 67345011

About tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 67345011) has the molecular formula C48H58F2N8O2 and a molecular weight of 817.04 g/mol. Its IUPAC name is tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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: 67345011
• Molecular Formula: C48H58F2N8O2
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.47
• IUPAC Name: tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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)N1C(c2nc3ccc([C@H]4CC[C@H](c5ccc6nc(C7CC8CCCC8N7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)CC2CCCC21
• InChI: InChI=1S/C48H58F2N8O2/c1-48(2,3)60-47(59)58-40-12-8-10-28(40)24-43(58)46-53-36-16-14-30(23-38(36)55-46)42-18-17-41(57(42)31-25-32(49)44(33(50)26-31)56-19-5-4-6-20-56)29-13-15-35-37(22-29)54-45(52-35)39-21-27-9-7-11-34(27)51-39/h13-16,22-23,25-28,34,39-43,51H,4-12,17-21,24H2,1-3H3,(H,52,54)(H,53,55)/t27?,28?,34?,39?,40?,41-,42-,43?/m1/s1
• InChIKey: KVUFIOIRVITRHJ-PYEFXXAQSA-N
• XLogP: 10.84
• TPSA: 105.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 67345011) is tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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)N1C(c2nc3ccc([C@H]4CC[C@H](c5ccc6nc(C7CC8CCCC8N7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)CC2CCCC21.

What is the InChIKey of tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 KVUFIOIRVITRHJ-PYEFXXAQSA-N. The full InChI is InChI=1S/C48H58F2N8O2/c1-48(2,3)60-47(59)58-40-12-8-10-28(40)24-43(58)46-53-36-16-14-30(23-38(36)55-46)42-18-17-41(57(42)31-25-32(49)44(33(50)26-31)56-19-5-4-6-20-56)29-13-15-35-37(22-29)54-45(52-35)39-21-27-9-7-11-34(27)51-39/h13-16,22-23,25-28,34,39-43,51H,4-12,17-21,24H2,1-3H3,(H,52,54)(H,53,55)/t27?,28?,34?,39?,40?,41-,42-,43?/m1/s1.

What are the key properties of tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 817.04 g/mol, XLogP of 10.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[(2R,5R)-5-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[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 67345011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).