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

C42H48N8O6 — CID 70937345

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

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70937345) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70937345
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5o4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C42H48N8O6/c1-21(2)33(43-23(5)51)40(52)49-17-8-10-31(49)39-45-29-16-13-26-20-32(56-37(26)36(29)47-39)25-11-14-27-24(19-25)12-15-28-35(27)46-38(44-28)30-9-7-18-50(30)41(53)34(22(3)4)48-42(54)55-6/h11-16,19-22,30-31,33-34H,7-10,17-18H2,1-6H3,(H,43,51)(H,44,46)(H,45,47)(H,48,54)/t30-,31-,33-,34-/m0/s1
• InChIKey: KMLNNLMJRMZVGS-MKJGCKHTSA-N
• XLogP: 6.87
• TPSA: 178.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	6.87
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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70937345) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5o4)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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KMLNNLMJRMZVGS-MKJGCKHTSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-21(2)33(43-23(5)51)40(52)49-17-8-10-31(49)39-45-29-16-13-26-20-32(56-37(26)36(29)47-39)25-11-14-27-24(19-25)12-15-28-35(27)46-38(44-28)30-9-7-18-50(30)41(53)34(22(3)4)48-42(54)55-6/h11-16,19-22,30-31,33-34H,7-10,17-18H2,1-6H3,(H,43,51)(H,44,46)(H,45,47)(H,48,54)/t30-,31-,33-,34-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 6.87, 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]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70937345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).