tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C38H43FN6O4 — CID 58384629

IUPACtert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2
InChIInChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-17-7-9-29(44)33-40-27-16-14-24-19-22(13-15-25(24)31(27)42-33)11-12-23-20-26(39)32-28(21-23)41-34(43-32)30-10-8-18-45(30)36(47)49-38(4,5)6/h13,15,19-21,29-30H,7-10,14,16-18H2,1-6H3,(H,40,42)(H,41,43)/t29-,30-/m0/s1
InChIKeyVBHWFOKHJUJAQE-KYJUHHDHSA-N
MW666.80 g/mol
LogP7.73
Rot. Bonds2

About tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384629) has the molecular formula C38H43FN6O4 and a molecular weight of 666.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384629
Molecular FormulaC38H43FN6O4
Molecular Weight666.80 g/mol
Exact Mass666.33
IUPAC Nametert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2
InChIInChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-17-7-9-29(44)33-40-27-16-14-24-19-22(13-15-25(24)31(27)42-33)11-12-23-20-26(39)32-28(21-23)41-34(43-32)30-10-8-18-45(30)36(47)49-38(4,5)6/h13,15,19-21,29-30H,7-10,14,16-18H2,1-6H3,(H,40,42)(H,41,43)/t29-,30-/m0/s1
InChIKeyVBHWFOKHJUJAQE-KYJUHHDHSA-N
XLogP7.73
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384629) is tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2.
What is the InChIKey of tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VBHWFOKHJUJAQE-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-17-7-9-29(44)33-40-27-16-14-24-19-22(13-15-25(24)31(27)42-33)11-12-23-20-26(39)32-28(21-23)41-34(43-32)30-10-8-18-45(30)36(47)49-38(4,5)6/h13,15,19-21,29-30H,7-10,14,16-18H2,1-6H3,(H,40,42)(H,41,43)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 666.80 g/mol, XLogP of 7.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).