methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C50H58N8O4 — CID 58449625

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58449625) has the molecular formula C50H58N8O4 and a molecular weight of 835.07 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 58449625
• Molecular Formula: C50H58N8O4
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.46
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCC6)[nH]5)cc4)(CC2)CC3)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H58N8O4/c1-62-48(61)55-42(35-12-4-2-5-13-35)46(59)57-30-10-17-40(57)45-52-33-41(54-45)50-25-22-49(23-26-50,24-27-50)37-20-18-34(19-21-37)38-32-51-44(53-38)39-16-11-31-58(39)47(60)43(56-28-8-9-29-56)36-14-6-3-7-15-36/h2-7,12-15,18-21,32-33,39-40,42-43H,8-11,16-17,22-31H2,1H3,(H,51,53)(H,52,54)(H,55,61)/t39-,40-,42+,43+,49?,50?/m0/s1
• InChIKey: VKJPBSXFYCCOAS-CUHPNPNXSA-N
• XLogP: 8.60
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58449625) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCC6)[nH]5)cc4)(CC2)CC3)[nH]1)c1ccccc1.

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

The InChIKey is VKJPBSXFYCCOAS-CUHPNPNXSA-N. The full InChI is InChI=1S/C50H58N8O4/c1-62-48(61)55-42(35-12-4-2-5-13-35)46(59)57-30-10-17-40(57)45-52-33-41(54-45)50-25-22-49(23-26-50,24-27-50)37-20-18-34(19-21-37)38-32-51-44(53-38)39-16-11-31-58(39)47(60)43(56-28-8-9-29-56)36-14-6-3-7-15-36/h2-7,12-15,18-21,32-33,39-40,42-43H,8-11,16-17,22-31H2,1H3,(H,51,53)(H,52,54)(H,55,61)/t39-,40-,42+,43+,49?,50?/m0/s1.

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 835.07 g/mol, XLogP of 8.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).