tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C44H48N6O4 — CID 91322807

About tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 91322807) has the molecular formula C44H48N6O4 and a molecular weight of 724.91 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 91322807
• Molecular Formula: C44H48N6O4
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.37
• IUPAC Name: tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C44H48N6O4/c1-43(2,3)53-41(51)49-23-7-9-37(49)39-45-33-21-19-31(25-35(33)47-39)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-20-22-34-36(26-32)48-40(46-34)38-10-8-24-50(38)42(52)54-44(4,5)6/h11-22,25-26,37-38H,7-10,23-24H2,1-6H3,(H,45,47)(H,46,48)/t37-,38?/m1/s1
• InChIKey: SQHCETQOOLMHAO-MLPLAHBKSA-N
• XLogP: 10.58
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 91322807) is tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SQHCETQOOLMHAO-MLPLAHBKSA-N. The full InChI is InChI=1S/C44H48N6O4/c1-43(2,3)53-41(51)49-23-7-9-37(49)39-45-33-21-19-31(25-35(33)47-39)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-20-22-34-36(26-32)48-40(46-34)38-10-8-24-50(38)42(52)54-44(4,5)6/h11-22,25-26,37-38H,7-10,23-24H2,1-6H3,(H,45,47)(H,46,48)/t37-,38?/m1/s1.

What are the key properties of tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 724.91 g/mol, XLogP of 10.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91322807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).