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

C36H42N6O5 — CID 59610504

IUPACtert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1
InChIInChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-15-7-9-27(41)31-37-19-25(39-31)21-11-13-23-24-14-12-22(18-30(24)45-29(23)17-21)26-20-38-32(40-26)28-10-8-16-42(28)34(44)47-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyXCFRIJOLEYGWIS-NSOVKSMOSA-N
MW638.77 g/mol
LogP8.51
Rot. Bonds4

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

tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610504) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610504
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Nametert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1
InChIInChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-15-7-9-27(41)31-37-19-25(39-31)21-11-13-23-24-14-12-22(18-30(24)45-29(23)17-21)26-20-38-32(40-26)28-10-8-16-42(28)34(44)47-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyXCFRIJOLEYGWIS-NSOVKSMOSA-N
XLogP8.51
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66588272
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 130414949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610504) is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XCFRIJOLEYGWIS-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-15-7-9-27(41)31-37-19-25(39-31)21-11-13-23-24-14-12-22(18-30(24)45-29(23)17-21)26-20-38-32(40-26)28-10-8-16-42(28)34(44)47-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).