tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C42H40N6O4 — CID 146883839

IUPACtert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7OC(=O)c7ccccc7)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C42H40N6O4/c1-42(2,3)51-41(50)47-21-7-11-34(47)38-43-32-19-15-28-23-26(13-17-30(28)36(32)45-38)27-14-18-31-29(24-27)16-20-33-37(31)46-39(44-33)35-12-8-22-48(35)52-40(49)25-9-5-4-6-10-25/h4-6,9-10,13-20,23-24,34-35H,7-8,11-12,21-22H2,1-3H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeySURFEDJHVAZJDI-PXLJZGITSA-N
MW692.82 g/mol
LogP9.39
Rot. Bonds5

About tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 146883839) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID146883839
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Nametert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7OC(=O)c7ccccc7)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C42H40N6O4/c1-42(2,3)51-41(50)47-21-7-11-34(47)38-43-32-19-15-28-23-26(13-17-30(28)36(32)45-38)27-14-18-31-29(24-27)16-20-33-37(31)46-39(44-33)35-12-8-22-48(35)52-40(49)25-9-5-4-6-10-25/h4-6,9-10,13-20,23-24,34-35H,7-8,11-12,21-22H2,1-3H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeySURFEDJHVAZJDI-PXLJZGITSA-N
XLogP9.39
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 146883839) is tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7OC(=O)c7ccccc7)nc65)c4)ccc32)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SURFEDJHVAZJDI-PXLJZGITSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-42(2,3)51-41(50)47-21-7-11-34(47)38-43-32-19-15-28-23-26(13-17-30(28)36(32)45-38)27-14-18-31-29(24-27)16-20-33-37(31)46-39(44-33)35-12-8-22-48(35)52-40(49)25-9-5-4-6-10-25/h4-6,9-10,13-20,23-24,34-35H,7-8,11-12,21-22H2,1-3H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 692.82 g/mol, XLogP of 9.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146883839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).