methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

C43H51FN8O6 — CID 163647270

About methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 163647270) has the molecular formula C43H51FN8O6 and a molecular weight of 794.93 g/mol. Its IUPAC name is methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• PubChem CID: 163647270
• Molecular Formula: C43H51FN8O6
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.39
• IUPAC Name: methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• SMILES: COC(=O)NCC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(F)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C43H51FN8O6/c1-23(2)30(21-46-42(55)57-5)40(53)51-17-8-10-35(51)39-47-32-16-13-27-19-25(11-14-28(27)37(32)49-39)26-12-15-29(31(44)20-26)33-22-45-38(48-33)34-9-7-18-52(34)41(54)36(24(3)4)50-43(56)58-6/h11-16,19-20,22-24,30,34-36H,7-10,17-18,21H2,1-6H3,(H,45,48)(H,46,55)(H,47,49)(H,50,56)/t30?,34-,35?,36-/m0/s1
• InChIKey: IJHMSBDAJVFCIU-LNQDKSHOSA-N
• XLogP: 7.25
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The IUPAC name of methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (CID 163647270) is methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is COC(=O)NCC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(F)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The InChIKey is IJHMSBDAJVFCIU-LNQDKSHOSA-N. The full InChI is InChI=1S/C43H51FN8O6/c1-23(2)30(21-46-42(55)57-5)40(53)51-17-8-10-35(51)39-47-32-16-13-27-19-25(11-14-28(27)37(32)49-39)26-12-15-29(31(44)20-26)33-22-45-38(48-33)34-9-7-18-52(34)41(54)36(24(3)4)50-43(56)58-6/h11-16,19-20,22-24,30,34-36H,7-10,17-18,21H2,1-6H3,(H,45,48)(H,46,55)(H,47,49)(H,50,56)/t30?,34-,35?,36-/m0/s1.

What are the key properties of methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 794.93 g/mol, XLogP of 7.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 163647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).