tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C53H62F2N8O4 — CID 58226847

IUPACtert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C53H62F2N8O4/c1-52(2,3)66-50(64)61-24-10-14-45(61)48-56-39-18-16-34(28-41(39)58-48)43-20-21-44(35-17-19-40-42(29-35)59-49(57-40)46-15-11-25-62(46)51(65)67-53(4,5)6)63(43)36-30-37(54)47(38(55)31-36)60-26-22-33(23-27-60)32-12-8-7-9-13-32/h7-9,12-13,16-19,28-31,33,43-46H,10-11,14-15,20-27H2,1-6H3,(H,56,58)(H,57,59)
InChIKeyVCXIPOZIFIDELR-UHFFFAOYSA-N
MW913.13 g/mol
LogP12.33
Rot. Bonds7

About tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58226847) has the molecular formula C53H62F2N8O4 and a molecular weight of 913.13 g/mol. Its IUPAC name is tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58226847
Molecular FormulaC53H62F2N8O4
Molecular Weight913.13 g/mol
Exact Mass912.49
IUPAC Nametert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C53H62F2N8O4/c1-52(2,3)66-50(64)61-24-10-14-45(61)48-56-39-18-16-34(28-41(39)58-48)43-20-21-44(35-17-19-40-42(29-35)59-49(57-40)46-15-11-25-62(46)51(65)67-53(4,5)6)63(43)36-30-37(54)47(38(55)31-36)60-26-22-33(23-27-60)32-12-8-7-9-13-32/h7-9,12-13,16-19,28-31,33,43-46H,10-11,14-15,20-27H2,1-6H3,(H,56,58)(H,57,59)
InChIKeyVCXIPOZIFIDELR-UHFFFAOYSA-N
XLogP12.33
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.13
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58226847) is tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VCXIPOZIFIDELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F2N8O4/c1-52(2,3)66-50(64)61-24-10-14-45(61)48-56-39-18-16-34(28-41(39)58-48)43-20-21-44(35-17-19-40-42(29-35)59-49(57-40)46-15-11-25-62(46)51(65)67-53(4,5)6)63(43)36-30-37(54)47(38(55)31-36)60-26-22-33(23-27-60)32-12-8-7-9-13-32/h7-9,12-13,16-19,28-31,33,43-46H,10-11,14-15,20-27H2,1-6H3,(H,56,58)(H,57,59).
What are the key properties of tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 913.13 g/mol, XLogP of 12.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58226847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).