methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H44F4N8O5S — CID 70937450

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70937450) has the molecular formula C42H44F4N8O5S and a molecular weight of 848.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70937450
• Molecular Formula: C42H44F4N8O5S
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5s4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C42H44F4N8O5S/c1-19(2)31(47-21(5)55)38(56)53-17-42(45,46)16-29(53)37-49-27-12-9-24-14-30(60-35(24)34(27)51-37)23-7-10-25-22(13-23)8-11-26-33(25)50-36(48-26)28-15-41(43,44)18-54(28)39(57)32(20(3)4)52-40(58)59-6/h7-14,19-20,28-29,31-32H,15-18H2,1-6H3,(H,47,55)(H,48,50)(H,49,51)(H,52,58)/t28-,29-,31-,32-/m0/s1
• InChIKey: KVKYJRDBWYQBLV-ATVIEFTBSA-N
• XLogP: 7.83
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70937450) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5s4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KVKYJRDBWYQBLV-ATVIEFTBSA-N. The full InChI is InChI=1S/C42H44F4N8O5S/c1-19(2)31(47-21(5)55)38(56)53-17-42(45,46)16-29(53)37-49-27-12-9-24-14-30(60-35(24)34(27)51-37)23-7-10-25-22(13-23)8-11-26-33(25)50-36(48-26)28-15-41(43,44)18-54(28)39(57)32(20(3)4)52-40(58)59-6/h7-14,19-20,28-29,31-32H,15-18H2,1-6H3,(H,47,55)(H,48,50)(H,49,51)(H,52,58)/t28-,29-,31-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 848.92 g/mol, XLogP of 7.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70937450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).