tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C36H42N8O4 — CID 59533544

IUPACtert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-27(43)31-39-25-17-23(19-37-29(25)41-31)21-11-13-22(14-12-21)24-18-26-30(38-20-24)42-32(40-26)28-10-8-16-44(28)34(46)48-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39,41)(H,38,40,42)/t27-,28-/m0/s1
InChIKeyAJIZTZKRUXPYRE-NSOVKSMOSA-N
MW650.78 g/mol
LogP7.71
Rot. Bonds4

About tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59533544) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID59533544
Molecular FormulaC36H42N8O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Nametert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-27(43)31-39-25-17-23(19-37-29(25)41-31)21-11-13-22(14-12-21)24-18-26-30(38-20-24)42-32(40-26)28-10-8-16-44(28)34(46)48-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39,41)(H,38,40,42)/t27-,28-/m0/s1
InChIKeyAJIZTZKRUXPYRE-NSOVKSMOSA-N
XLogP7.71
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 59533544) is tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AJIZTZKRUXPYRE-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-27(43)31-39-25-17-23(19-37-29(25)41-31)21-11-13-22(14-12-21)24-18-26-30(38-20-24)42-32(40-26)28-10-8-16-44(28)34(46)48-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39,41)(H,38,40,42)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 650.78 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59533544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).