methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate

C47H51FN8O6 — CID 89056653

About methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate (PubChem CID 89056653) has the molecular formula C47H51FN8O6 and a molecular weight of 842.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate
• PubChem CID: 89056653
• Molecular Formula: C47H51FN8O6
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.39
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](CON1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)c(F)c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H51FN8O6/c1-28(2)41(54-47(59)61-4)45(57)55-22-8-12-39(55)44-50-36-21-19-32-24-29(15-20-34(32)42(36)53-44)14-16-30-17-18-33(25-35(30)48)37-26-49-43(51-37)40-13-9-23-56(40)62-27-38(52-46(58)60-3)31-10-6-5-7-11-31/h5-7,10-11,15,17-18,20,24-26,28,38-41H,8-9,12-13,19,21-23,27H2,1-4H3,(H,49,51)(H,50,53)(H,52,58)(H,54,59)/t38-,39-,40-,41-/m0/s1
• InChIKey: PLZCKSJYZVGFIE-MFDNGWNGSA-N
• XLogP: 7.31
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate (CID 89056653) is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate is COC(=O)N[C@@H](CON1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)c(F)c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate?

The InChIKey is PLZCKSJYZVGFIE-MFDNGWNGSA-N. The full InChI is InChI=1S/C47H51FN8O6/c1-28(2)41(54-47(59)61-4)45(57)55-22-8-12-39(55)44-50-36-21-19-32-24-29(15-20-34(32)42(36)53-44)14-16-30-17-18-33(25-35(30)48)37-26-49-43(51-37)40-13-9-23-56(40)62-27-38(52-46(58)60-3)31-10-6-5-7-11-31/h5-7,10-11,15,17-18,20,24-26,28,38-41H,8-9,12-13,19,21-23,27H2,1-4H3,(H,49,51)(H,50,53)(H,52,58)(H,54,59)/t38-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate has a molecular weight of 842.97 g/mol, XLogP of 7.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxy-1-phenylethyl]carbamate is sourced from PubChem (CID 89056653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).