tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 58032072

IUPACtert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc([C@H]4CC[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCC[C@@H]8N7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21
InChIInChI=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-/m0/s1
InChIKeyKVUFIOIRVITRHJ-MCSPTIOXSA-N
MW817.04 g/mol
LogP10.84
Rot. Bonds6

About tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 58032072) has the molecular formula C48H58F2N8O2 and a molecular weight of 817.04 g/mol. Its IUPAC name is tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 Nametert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 CID58032072
Molecular FormulaC48H58F2N8O2
Molecular Weight817.04 g/mol
Exact Mass816.47
IUPAC Nametert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc([C@H]4CC[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCC[C@@H]8N7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21
InChIInChI=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-/m0/s1
InChIKeyKVUFIOIRVITRHJ-MCSPTIOXSA-N
XLogP10.84
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 58032072) is tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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)N1[C@H](c2nc3ccc([C@H]4CC[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCC[C@@H]8N7)[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)-1,2,3,3a,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-MCSPTIOXSA-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-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 (2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-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 58032072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).