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

C42H48N6O4 — CID 58384638

IUPACtert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)ccc1-2
InChIInChI=1S/C42H48N6O4/c1-41(2,3)51-39(49)47-21-7-9-34(47)37-43-31-19-16-28(24-33(31)45-37)26-13-11-25(12-14-26)27-15-18-30-29(23-27)17-20-32-36(30)46-38(44-32)35-10-8-22-48(35)40(50)52-42(4,5)6/h11-16,18-19,23-24,34-35H,7-10,17,20-22H2,1-6H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeyYZTCURVNZHOGAI-PXLJZGITSA-N
MW700.88 g/mol
LogP9.53
Rot. Bonds4

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

tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384638) has the molecular formula C42H48N6O4 and a molecular weight of 700.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384638
Molecular FormulaC42H48N6O4
Molecular Weight700.88 g/mol
Exact Mass700.37
IUPAC Nametert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)ccc1-2
InChIInChI=1S/C42H48N6O4/c1-41(2,3)51-39(49)47-21-7-9-34(47)37-43-31-19-16-28(24-33(31)45-37)26-13-11-25(12-14-26)27-15-18-30-29(23-27)17-20-32-36(30)46-38(44-32)35-10-8-22-48(35)40(50)52-42(4,5)6/h11-16,18-19,23-24,34-35H,7-10,17,20-22H2,1-6H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeyYZTCURVNZHOGAI-PXLJZGITSA-N
XLogP9.53
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384638) is tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)ccc1-2.
What is the InChIKey of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YZTCURVNZHOGAI-PXLJZGITSA-N. The full InChI is InChI=1S/C42H48N6O4/c1-41(2,3)51-39(49)47-21-7-9-34(47)37-43-31-19-16-28(24-33(31)45-37)26-13-11-25(12-14-26)27-15-18-30-29(23-27)17-20-32-36(30)46-38(44-32)35-10-8-22-48(35)40(50)52-42(4,5)6/h11-16,18-19,23-24,34-35H,7-10,17,20-22H2,1-6H3,(H,43,45)(H,44,46)/t34-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 700.88 g/mol, XLogP of 9.53, 4 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-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).