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

C43H50N6O4 — CID 123803397

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

tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123803397) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123803397
• Molecular Formula: C43H50N6O4
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.39
• IUPAC Name: tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C3=CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)C3c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C43H50N6O4/c1-42(2,3)52-40(50)48-22-10-14-35(48)38-44-31-20-16-27(24-33(31)46-38)29-18-19-30(37(29)26-12-8-7-9-13-26)28-17-21-32-34(25-28)47-39(45-32)36-15-11-23-49(36)41(51)53-43(4,5)6/h7-9,12-13,16-18,20-21,24-25,30,35-37H,10-11,14-15,19,22-23H2,1-6H3,(H,44,46)(H,45,47)
• InChIKey: VPXBKTWZVMAHOH-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 123803397) is tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C3=CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)C3c3ccccc3)cc2[nH]1.

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

The InChIKey is VPXBKTWZVMAHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O4/c1-42(2,3)52-40(50)48-22-10-14-35(48)38-44-31-20-16-27(24-33(31)46-38)29-18-19-30(37(29)26-12-8-7-9-13-26)28-17-21-32-34(25-28)47-39(45-32)36-15-11-23-49(36)41(51)53-43(4,5)6/h7-9,12-13,16-18,20-21,24-25,30,35-37H,10-11,14-15,19,22-23H2,1-6H3,(H,44,46)(H,45,47).

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

tert-butyl 2-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 714.91 g/mol, XLogP of 9.94, 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-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-phenylcyclopent-3-en-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123803397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).