tert-butyl 2-[6-[1-(4-fluorophenyl)-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

C42H50FN7O4 — CID 59617097

IUPACtert-butyl 2-[6-[1-(4-fluorophenyl)-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)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C42H50FN7O4/c1-41(2,3)53-39(51)48-21-7-9-35(48)37-44-29-17-11-25(23-31(29)46-37)33-19-20-34(50(33)28-15-13-27(43)14-16-28)26-12-18-30-32(24-26)47-38(45-30)36-10-8-22-49(36)40(52)54-42(4,5)6/h11-18,23-24,33-36H,7-10,19-22H2,1-6H3,(H,44,46)(H,45,47)
InChIKeyGTBFLLCUXUMYRD-UHFFFAOYSA-N
MW735.91 g/mol
LogP9.81
Rot. Bonds5

About tert-butyl 2-[6-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 59617097) has the molecular formula C42H50FN7O4 and a molecular weight of 735.91 g/mol. Its IUPAC name is tert-butyl 2-[6-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID59617097
Molecular FormulaC42H50FN7O4
Molecular Weight735.91 g/mol
Exact Mass735.39
IUPAC Nametert-butyl 2-[6-[1-(4-fluorophenyl)-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)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C42H50FN7O4/c1-41(2,3)53-39(51)48-21-7-9-35(48)37-44-29-17-11-25(23-31(29)46-37)33-19-20-34(50(33)28-15-13-27(43)14-16-28)26-12-18-30-32(24-26)47-38(45-30)36-10-8-22-49(36)40(52)54-42(4,5)6/h11-18,23-24,33-36H,7-10,19-22H2,1-6H3,(H,44,46)(H,45,47)
InChIKeyGTBFLLCUXUMYRD-UHFFFAOYSA-N
XLogP9.81
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.91
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 59617097) is tert-butyl 2-[6-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)N3c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[6-[1-(4-fluorophenyl)-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 GTBFLLCUXUMYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN7O4/c1-41(2,3)53-39(51)48-21-7-9-35(48)37-44-29-17-11-25(23-31(29)46-37)33-19-20-34(50(33)28-15-13-27(43)14-16-28)26-12-18-30-32(24-26)47-38(45-30)36-10-8-22-49(36)40(52)54-42(4,5)6/h11-18,23-24,33-36H,7-10,19-22H2,1-6H3,(H,44,46)(H,45,47).
What are the key properties of tert-butyl 2-[6-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 735.91 g/mol, XLogP of 9.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[1-(4-fluorophenyl)-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 59617097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).