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

C43H48N6O4 — CID 90790079

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

tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90790079) has the molecular formula C43H48N6O4 and a molecular weight of 712.90 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90790079
• Molecular Formula: C43H48N6O4
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.37
• IUPAC Name: tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7(C)CCCN7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C43H48N6O4/c1-41(2,3)52-39(50)48-20-8-10-36(48)37-44-32-17-15-30(24-34(32)45-37)28-13-11-27-23-29(14-12-26(27)22-28)31-16-18-33-35(25-31)47-38(46-33)43(7)19-9-21-49(43)40(51)53-42(4,5)6/h11-18,22-25,36H,8-10,19-21H2,1-7H3,(H,44,45)(H,46,47)
• InChIKey: XECLOYMURCLYKE-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 90790079) is tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7(C)CCCN7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2[nH]1.

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

The InChIKey is XECLOYMURCLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O4/c1-41(2,3)52-39(50)48-20-8-10-36(48)37-44-32-17-15-30(24-34(32)45-37)28-13-11-27-23-29(14-12-26(27)22-28)31-16-18-33-35(25-31)47-38(46-33)43(7)19-9-21-49(43)40(51)53-42(4,5)6/h11-18,22-25,36H,8-10,19-21H2,1-7H3,(H,44,45)(H,46,47).

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

tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 712.90 g/mol, XLogP of 10.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90790079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).