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

C38H44N6O4 — CID 46869153

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

tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 46869153) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 46869153
• Molecular Formula: C38H44N6O4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.34
• IUPAC Name: tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C38H44N6O4/c1-37(2,3)47-35(45)43-19-7-9-31(43)33-39-27-17-15-25(21-29(27)41-33)23-11-13-24(14-12-23)26-16-18-28-30(22-26)42-34(40-28)32-10-8-20-44(32)36(46)48-38(4,5)6/h11-18,21-22,31-32H,7-10,19-20H2,1-6H3,(H,39,41)(H,40,42)/t31-,32-/m1/s1
• InChIKey: AMMDPNSTGMMNKD-ROJLCIKYSA-N
• XLogP: 8.92
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 46869153) is tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1.

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

The InChIKey is AMMDPNSTGMMNKD-ROJLCIKYSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-37(2,3)47-35(45)43-19-7-9-31(43)33-39-27-17-15-25(21-29(27)41-33)23-11-13-24(14-12-23)26-16-18-28-30(22-26)42-34(40-28)32-10-8-20-44(32)36(46)48-38(4,5)6/h11-18,21-22,31-32H,7-10,19-20H2,1-6H3,(H,39,41)(H,40,42)/t31-,32-/m1/s1.

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

tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 8.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[6-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46869153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).