methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C43H54N8O6 — CID 58449618

About methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58449618) has the molecular formula C43H54N8O6 and a molecular weight of 778.96 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 58449618
• Molecular Formula: C43H54N8O6
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.42
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H54N8O6/c1-26(2)34(49-40(54)56-4)38(52)46-27(3)36-45-25-33(48-36)43-20-17-42(18-21-43,19-22-43)30-15-13-28(14-16-30)31-24-44-37(47-31)32-12-9-23-51(32)39(53)35(50-41(55)57-5)29-10-7-6-8-11-29/h6-8,10-11,13-16,24-27,32,34-35H,9,12,17-23H2,1-5H3,(H,44,47)(H,45,48)(H,46,52)(H,49,54)(H,50,55)/t27-,32-,34-,35?,42?,43?/m0/s1
• InChIKey: XDSMZMDJBOYRAJ-JWZATZEMSA-N
• XLogP: 6.66
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58449618) is methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is XDSMZMDJBOYRAJ-JWZATZEMSA-N. The full InChI is InChI=1S/C43H54N8O6/c1-26(2)34(49-40(54)56-4)38(52)46-27(3)36-45-25-33(48-36)43-20-17-42(18-21-43,19-22-43)30-15-13-28(14-16-30)31-24-44-37(47-31)32-12-9-23-51(32)39(53)35(50-41(55)57-5)29-10-7-6-8-11-29/h6-8,10-11,13-16,24-27,32,34-35H,9,12,17-23H2,1-5H3,(H,44,47)(H,45,48)(H,46,52)(H,49,54)(H,50,55)/t27-,32-,34-,35?,42?,43?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 778.96 g/mol, XLogP of 6.66, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58449618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).