tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H46N6O4S — CID 123240026

IUPACtert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC1CC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)CN6C(=O)OC(C)(C)C)[nH]5)s4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H46N6O4S/c1-21-15-27(41(19-21)33(43)45-35(3,4)5)31-37-17-25(39-31)23-9-11-24(12-10-23)29-13-14-30(47-29)26-18-38-32(40-26)28-16-22(2)20-42(28)34(44)46-36(6,7)8/h9-14,17-18,21-22,27-28H,15-16,19-20H2,1-8H3,(H,37,39)(H,38,40)
InChIKeyVEASJHPHRPNXQW-UHFFFAOYSA-N
MW658.87 g/mol
LogP8.83
Rot. Bonds5

About tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123240026) has the molecular formula C36H46N6O4S and a molecular weight of 658.87 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID123240026
Molecular FormulaC36H46N6O4S
Molecular Weight658.87 g/mol
Exact Mass658.33
IUPAC Nametert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC1CC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)CN6C(=O)OC(C)(C)C)[nH]5)s4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H46N6O4S/c1-21-15-27(41(19-21)33(43)45-35(3,4)5)31-37-17-25(39-31)23-9-11-24(12-10-23)29-13-14-30(47-29)26-18-38-32(40-26)28-16-22(2)20-42(28)34(44)46-36(6,7)8/h9-14,17-18,21-22,27-28H,15-16,19-20H2,1-8H3,(H,37,39)(H,38,40)
InChIKeyVEASJHPHRPNXQW-UHFFFAOYSA-N
XLogP8.83
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123162330
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 86680913
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl 4-methyl-2-[5-[4-[6-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77483536
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67397336
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 67384224
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl (3S,5R)-3-[5-[2-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 131967607
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123240026) is tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC1CC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)CN6C(=O)OC(C)(C)C)[nH]5)s4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VEASJHPHRPNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4S/c1-21-15-27(41(19-21)33(43)45-35(3,4)5)31-37-17-25(39-31)23-9-11-24(12-10-23)29-13-14-30(47-29)26-18-38-32(40-26)28-16-22(2)20-42(28)34(44)46-36(6,7)8/h9-14,17-18,21-22,27-28H,15-16,19-20H2,1-8H3,(H,37,39)(H,38,40).
What are the key properties of tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 658.87 g/mol, XLogP of 8.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123240026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).