methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H47FN8O5 — CID 163678687

About methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163678687) has the molecular formula C42H47FN8O5 and a molecular weight of 762.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163678687
• Molecular Formula: C42H47FN8O5
• Molecular Weight: 762.89 g/mol
• Exact Mass: 762.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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(-c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](N)C(C)C)[nH]6)cc5c4F)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C42H47FN8O5/c1-21(2)34(44)40(52)50-16-6-8-30(50)38-45-20-29(47-38)24-12-15-32-27(19-24)33(43)37(56-32)25-10-13-26-23(18-25)11-14-28-36(26)48-39(46-28)31-9-7-17-51(31)41(53)35(22(3)4)49-42(54)55-5/h10-15,18-22,30-31,34-35H,6-9,16-17,44H2,1-5H3,(H,45,47)(H,46,48)(H,49,54)/t30-,31-,34-,35-/m0/s1
• InChIKey: JIYVTPVTYPUMCV-YVYLOCOQSA-N
• XLogP: 7.35
• TPSA: 175.47 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	762.89
LogP ≤ 5	7.35
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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163678687) is methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-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(-c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](N)C(C)C)[nH]6)cc5c4F)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JIYVTPVTYPUMCV-YVYLOCOQSA-N. The full InChI is InChI=1S/C42H47FN8O5/c1-21(2)34(44)40(52)50-16-6-8-30(50)38-45-20-29(47-38)24-12-15-32-27(19-24)33(43)37(56-32)25-10-13-26-23(18-25)11-14-28-36(26)48-39(46-28)31-9-7-17-51(31)41(53)35(22(3)4)49-42(54)55-5/h10-15,18-22,30-31,34-35H,6-9,16-17,44H2,1-5H3,(H,45,47)(H,46,48)(H,49,54)/t30-,31-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.89 g/mol, XLogP of 7.35, 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-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163678687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).