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

C36H42N6O4 — CID 58384740

IUPACtert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-17-7-9-28(41)31-37-25-15-12-22(20-27(25)39-31)21-11-14-24-23(19-21)13-16-26-30(24)40-32(38-26)29-10-8-18-42(29)34(44)46-36(4,5)6/h11-16,19-20,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1
InChIKeyHIEJVNFYNCLJDZ-VMPREFPWSA-N
MW622.77 g/mol
LogP8.40
Rot. Bonds3

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

tert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384740) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384740
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Nametert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-17-7-9-28(41)31-37-25-15-12-22(20-27(25)39-31)21-11-14-24-23(19-21)13-16-26-30(24)40-32(38-26)29-10-8-18-42(29)34(44)46-36(4,5)6/h11-16,19-20,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1
InChIKeyHIEJVNFYNCLJDZ-VMPREFPWSA-N
XLogP8.40
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 58.40
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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384740) is tert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HIEJVNFYNCLJDZ-VMPREFPWSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-17-7-9-28(41)31-37-25-15-12-22(20-27(25)39-31)21-11-14-24-23(19-21)13-16-26-30(24)40-32(38-26)29-10-8-18-42(29)34(44)46-36(4,5)6/h11-16,19-20,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 8.40, 3 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-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).