tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C36H43N5O4 — CID 58190957

About tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58190957) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58190957
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CN1CCCC(CCC(=O)c2cccc3[nH]c(CC(=O)c4cc5ccccc5cn4)nc23)C1
• InChI: InChI=1S/C36H43N5O4/c1-36(2,3)45-35(44)41-18-8-12-27(41)23-40-17-7-9-24(22-40)15-16-31(42)28-13-6-14-29-34(28)39-33(38-29)20-32(43)30-19-25-10-4-5-11-26(25)21-37-30/h4-6,10-11,13-14,19,21,24,27H,7-9,12,15-18,20,22-23H2,1-3H3,(H,38,39)/t24?,27-/m1/s1
• InChIKey: GCVIFLUVCQVZSQ-LFHRXCRSSA-N
• XLogP: 6.61
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 58190957) is tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CN1CCCC(CCC(=O)c2cccc3[nH]c(CC(=O)c4cc5ccccc5cn4)nc23)C1.

What is the InChIKey of tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is GCVIFLUVCQVZSQ-LFHRXCRSSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-36(2,3)45-35(44)41-18-8-12-27(41)23-40-17-7-9-24(22-40)15-16-31(42)28-13-6-14-29-34(28)39-33(38-29)20-32(43)30-19-25-10-4-5-11-26(25)21-37-30/h4-6,10-11,13-14,19,21,24,27H,7-9,12,15-18,20,22-23H2,1-3H3,(H,38,39)/t24?,27-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 609.77 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).