tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane

C80H102N12O12 — CID 158044351

IUPACtert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4CO)cc3)cc2)[nH]1.CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C39H48N6O6.C37H46N6O5.C4H8O/c1-8-49-35(46)32-31(42-34(43-32)30-12-10-22-45(30)37(48)51-39(5,6)7)27-19-15-25(16-20-27)24-13-17-26(18-14-24)28-23-40-33(41-28)29-11-9-21-44(29)36(47)50-38(2,3)4;1-36(2,3)47-34(45)42-19-7-9-29(42)32-38-21-27(39-32)25-15-11-23(12-16-25)24-13-17-26(18-14-24)31-28(22-44)40-33(41-31)30-10-8-20-43(30)35(46)48-37(4,5)6;1-2-4-5-3-1/h13-20,23,29-30H,8-12,21-22H2,1-7H3,(H,40,41)(H,42,43);11-18,21,29-30,44H,7-10,19-20,22H2,1-6H3,(H,38,39)(H,40,41);1-4H2/t2*29-,30-;/m00./s1
InChIKeyFISMSQUNJCMAKI-SRWNKGJGSA-N
MW1423.77 g/mol
LogP17.02
Rot. Bonds13

About tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane

tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane (PubChem CID 158044351) has the molecular formula C80H102N12O12 and a molecular weight of 1423.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane
PubChem CID158044351
Molecular FormulaC80H102N12O12
Molecular Weight1423.77 g/mol
Exact Mass1422.77
IUPAC Nametert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4CO)cc3)cc2)[nH]1.CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C39H48N6O6.C37H46N6O5.C4H8O/c1-8-49-35(46)32-31(42-34(43-32)30-12-10-22-45(30)37(48)51-39(5,6)7)27-19-15-25(16-20-27)24-13-17-26(18-14-24)28-23-40-33(41-28)29-11-9-21-44(29)36(47)50-38(2,3)4;1-36(2,3)47-34(45)42-19-7-9-29(42)32-38-21-27(39-32)25-15-11-23(12-16-25)24-13-17-26(18-14-24)31-28(22-44)40-33(41-31)30-10-8-20-43(30)35(46)48-37(4,5)6;1-2-4-5-3-1/h13-20,23,29-30H,8-12,21-22H2,1-7H3,(H,40,41)(H,42,43);11-18,21,29-30,44H,7-10,19-20,22H2,1-6H3,(H,38,39)(H,40,41);1-4H2/t2*29-,30-;/m00./s1
InChIKeyFISMSQUNJCMAKI-SRWNKGJGSA-N
XLogP17.02
TPSA288.64 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.77
LogP ≤ 517.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane with MolForge

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Related Compounds

benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 76332616
benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
CID 58432507
benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 58432520
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 59668916
methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 67146131
methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 67146133
[2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 67146301
[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 68201226
benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 68236060
benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
CID 68236061
benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 70877570

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane (CID 158044351) is tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane is C1CCOC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4CO)cc3)cc2)[nH]1.CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane?
The InChIKey is FISMSQUNJCMAKI-SRWNKGJGSA-N. The full InChI is InChI=1S/C39H48N6O6.C37H46N6O5.C4H8O/c1-8-49-35(46)32-31(42-34(43-32)30-12-10-22-45(30)37(48)51-39(5,6)7)27-19-15-25(16-20-27)24-13-17-26(18-14-24)28-23-40-33(41-28)29-11-9-21-44(29)36(47)50-38(2,3)4;1-36(2,3)47-34(45)42-19-7-9-29(42)32-38-21-27(39-32)25-15-11-23(12-16-25)24-13-17-26(18-14-24)31-28(22-44)40-33(41-31)30-10-8-20-43(30)35(46)48-37(4,5)6;1-2-4-5-3-1/h13-20,23,29-30H,8-12,21-22H2,1-7H3,(H,40,41)(H,42,43);11-18,21,29-30,44H,7-10,19-20,22H2,1-6H3,(H,38,39)(H,40,41);1-4H2/t2*29-,30-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane?
tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane has a molecular weight of 1423.77 g/mol, XLogP of 17.02, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[4-[5-(hydroxymethyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate;oxolane is sourced from PubChem (CID 158044351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).