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

C73H90N12O8 — CID 90949532

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

tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate (PubChem CID 90949532) has the molecular formula C73H90N12O8 and a molecular weight of 1263.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• PubChem CID: 90949532
• Molecular Formula: C73H90N12O8
• Molecular Weight: 1263.60 g/mol
• Exact Mass: 1262.70
• IUPAC Name: tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]c([C@@H]2CCCN2C)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.Cc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3C)cc2)cc1
• InChI: InChI=1S/C38H48N6O4.C35H42N6O4/c1-23-31(41-33(39-23)29-11-9-21-43(29)35(45)47-37(3,4)5)27-17-13-25(14-18-27)26-15-19-28(20-16-26)32-24(2)40-34(42-32)30-12-10-22-44(30)36(46)48-38(6,7)8;1-6-44-33(42)30-29(38-32(39-30)27-9-7-19-40(27)5)25-17-13-23(14-18-25)22-11-15-24(16-12-22)26-21-36-31(37-26)28-10-8-20-41(28)34(43)45-35(2,3)4/h13-20,29-30H,9-12,21-22H2,1-8H3,(H,39,41)(H,40,42);11-18,21,27-28H,6-10,19-20H2,1-5H3,(H,36,37)(H,38,39)/t29-,30-;27-,28-/m00/s1
• InChIKey: XZMSOIXCKXYYIW-MVYZKUNNSA-N
• XLogP: 16.04
• TPSA: 232.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.60
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate (CID 90949532) is tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c([C@@H]2CCCN2C)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.Cc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3C)cc2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The InChIKey is XZMSOIXCKXYYIW-MVYZKUNNSA-N. The full InChI is InChI=1S/C38H48N6O4.C35H42N6O4/c1-23-31(41-33(39-23)29-11-9-21-43(29)35(45)47-37(3,4)5)27-17-13-25(14-18-27)26-15-19-28(20-16-26)32-24(2)40-34(42-32)30-12-10-22-44(30)36(46)48-38(6,7)8;1-6-44-33(42)30-29(38-32(39-30)27-9-7-19-40(27)5)25-17-13-23(14-18-25)22-11-15-24(16-12-22)26-21-36-31(37-26)28-10-8-20-41(28)34(43)45-35(2,3)4/h13-20,29-30H,9-12,21-22H2,1-8H3,(H,39,41)(H,40,42);11-18,21,27-28H,6-10,19-20H2,1-5H3,(H,36,37)(H,38,39)/t29-,30-;27-,28-/m00/s1.

What are the key properties of tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate has a molecular weight of 1263.60 g/mol, XLogP of 16.04, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-methyl-4-[4-[4-[5-methyl-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 4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 90949532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).