methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C46H54N8O5 — CID 130401365

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401365) has the molecular formula C46H54N8O5 and a molecular weight of 798.99 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401365
• Molecular Formula: C46H54N8O5
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.42
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCc5cccnc5C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C46H54N8O5/c1-26(2)40-34(8-6-20-47-40)23-50-44(55)39-33-19-18-32(22-33)38(39)43-49-25-36(52-43)31-16-12-29(13-17-31)28-10-14-30(15-11-28)35-24-48-42(51-35)37-9-7-21-54(37)45(56)41(27(3)58-4)53-46(57)59-5/h6,8,10-17,20,24-27,32-33,37-39,41H,7,9,18-19,21-23H2,1-5H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t27-,32?,33?,37+,38-,39?,41+/m1/s1
• InChIKey: BIKGDBCXWWSCBA-XWGGRVLKSA-N
• XLogP: 7.52
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401365) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCc5cccnc5C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is BIKGDBCXWWSCBA-XWGGRVLKSA-N. The full InChI is InChI=1S/C46H54N8O5/c1-26(2)40-34(8-6-20-47-40)23-50-44(55)39-33-19-18-32(22-33)38(39)43-49-25-36(52-43)31-16-12-29(13-17-31)28-10-14-30(15-11-28)35-24-48-42(51-35)37-9-7-21-54(37)45(56)41(27(3)58-4)53-46(57)59-5/h6,8,10-17,20,24-27,32-33,37-39,41H,7,9,18-19,21-23H2,1-5H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t27-,32?,33?,37+,38-,39?,41+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 798.99 g/mol, XLogP of 7.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).