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

C38H41FN6O4 — CID 58384828

IUPACtert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(F)cc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C38H41FN6O4/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/h13-16,19-21,29-30H,7-10,17-18H2,1-6H3,(H,40,42)(H,41,43)/t29-,30-/m0/s1
InChIKeyFRNSQWUAABSFNC-KYJUHHDHSA-N
MW664.78 g/mol
LogP8.28
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]-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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384828) has the molecular formula C38H41FN6O4 and a molecular weight of 664.78 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]-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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384828
Molecular FormulaC38H41FN6O4
Molecular Weight664.78 g/mol
Exact Mass664.32
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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(F)cc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C38H41FN6O4/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/h13-16,19-21,29-30H,7-10,17-18H2,1-6H3,(H,40,42)(H,41,43)/t29-,30-/m0/s1
InChIKeyFRNSQWUAABSFNC-KYJUHHDHSA-N
XLogP8.28
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 58.28
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]-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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384828) 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]-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]-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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(F)cc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1.
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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FRNSQWUAABSFNC-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H41FN6O4/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/h13-16,19-21,29-30H,7-10,17-18H2,1-6H3,(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]-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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 664.78 g/mol, XLogP of 8.28, 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]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).