methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

C43H52FN7O8 — CID 159708194

About methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 159708194) has the molecular formula C43H52FN7O8 and a molecular weight of 813.93 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• PubChem CID: 159708194
• Molecular Formula: C43H52FN7O8
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.39
• IUPAC Name: methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)c(F)c3)ccc1-2)[C@@H](C)OC
• InChI: InChI=1S/C43H52FN7O8/c1-23(56-3)30(21-36(52)58-5)41(53)50-17-8-10-35(50)40-46-32-16-13-27-19-25(11-14-28(27)38(32)48-40)26-12-15-29(31(44)20-26)33-22-45-39(47-33)34-9-7-18-51(34)42(54)37(24(2)57-4)49-43(55)59-6/h11-12,14-15,19-20,22-24,30,34-35,37H,7-10,13,16-18,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)/t23-,24+,30+,34+,35+,37+/m1/s1
• InChIKey: PDFPFSHAUGSCLZ-GYNSSDPASA-N
• XLogP: 5.67
• TPSA: 181.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The IUPAC name of methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 159708194) is methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

What is the SMILES notation for methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The canonical SMILES for methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)c(F)c3)ccc1-2)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The InChIKey is PDFPFSHAUGSCLZ-GYNSSDPASA-N. The full InChI is InChI=1S/C43H52FN7O8/c1-23(56-3)30(21-36(52)58-5)41(53)50-17-8-10-35(50)40-46-32-16-13-27-19-25(11-14-28(27)38(32)48-40)26-12-15-29(31(44)20-26)33-22-45-39(47-33)34-9-7-18-51(34)42(54)37(24(2)57-4)49-43(55)59-6/h11-12,14-15,19-20,22-24,30,34-35,37H,7-10,13,16-18,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)/t23-,24+,30+,34+,35+,37+/m1/s1.

What are the key properties of methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 813.93 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 159708194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).