tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C33H36N6O3 — CID 53340328

IUPACtert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C33H36N6O3/c1-19(40)38-15-5-7-27(38)30-34-24-13-10-21(18-26(24)36-30)20-9-12-23-22(17-20)11-14-25-29(23)37-31(35-25)28-8-6-16-39(28)32(41)42-33(2,3)4/h9-14,17-18,27-28H,5-8,15-16H2,1-4H3,(H,34,36)(H,35,37)/t27-,28-/m0/s1
InChIKeyIABCIMMWERUUCV-NSOVKSMOSA-N
MW564.69 g/mol
LogP7.01
Rot. Bonds3

About tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 53340328) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID53340328
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Nametert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C33H36N6O3/c1-19(40)38-15-5-7-27(38)30-34-24-13-10-21(18-26(24)36-30)20-9-12-23-22(17-20)11-14-25-29(23)37-31(35-25)28-8-6-16-39(28)32(41)42-33(2,3)4/h9-14,17-18,27-28H,5-8,15-16H2,1-4H3,(H,34,36)(H,35,37)/t27-,28-/m0/s1
InChIKeyIABCIMMWERUUCV-NSOVKSMOSA-N
XLogP7.01
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 53340328) is tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(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-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IABCIMMWERUUCV-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-19(40)38-15-5-7-27(38)30-34-24-13-10-21(18-26(24)36-30)20-9-12-23-22(17-20)11-14-25-29(23)37-31(35-25)28-8-6-16-39(28)32(41)42-33(2,3)4/h9-14,17-18,27-28H,5-8,15-16H2,1-4H3,(H,34,36)(H,35,37)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 7.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).