tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate

C44H52N8O4 — CID 131967591

About tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 131967591) has the molecular formula C44H52N8O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 131967591
• Molecular Formula: C44H52N8O4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.41
• IUPAC Name: tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
• SMILES: C[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@@H](C)[C@@H](C)N8C(=O)OC(C)(C)C)[nH]c7c6)cnc5c4)cc3[nH]2)N(C(=O)OC(C)(C)C)[C@@H]1C
• InChI: InChI=1S/C44H52N8O4/c1-23-17-37(51(25(23)3)41(53)55-43(5,6)7)39-47-31-15-12-28(20-34(31)49-39)27-11-14-30-33(19-27)45-22-36(46-30)29-13-16-32-35(21-29)50-40(48-32)38-18-24(2)26(4)52(38)42(54)56-44(8,9)10/h11-16,19-26,37-38H,17-18H2,1-10H3,(H,47,49)(H,48,50)/t23-,24-,25-,26-,37+,38+/m1/s1
• InChIKey: XSHLLKWVYLYCMD-HDEPOWLFSA-N
• XLogP: 10.13
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate (CID 131967591) is tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@@H](C)[C@@H](C)N8C(=O)OC(C)(C)C)[nH]c7c6)cnc5c4)cc3[nH]2)N(C(=O)OC(C)(C)C)[C@@H]1C.

What is the InChIKey of tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate?

The InChIKey is XSHLLKWVYLYCMD-HDEPOWLFSA-N. The full InChI is InChI=1S/C44H52N8O4/c1-23-17-37(51(25(23)3)41(53)55-43(5,6)7)39-47-31-15-12-28(20-34(31)49-39)27-11-14-30-33(19-27)45-22-36(46-30)29-13-16-32-35(21-29)50-40(48-32)38-18-24(2)26(4)52(38)42(54)56-44(8,9)10/h11-16,19-26,37-38H,17-18H2,1-10H3,(H,47,49)(H,48,50)/t23-,24-,25-,26-,37+,38+/m1/s1.

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

tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 756.95 g/mol, XLogP of 10.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 131967591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).