[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate

C45H50N8O6 — CID 123828207

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (PubChem CID 123828207) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
• PubChem CID: 123828207
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H50N8O6/c1-46-44(56)59-39(32-10-4-3-5-11-32)43(55)53-25-9-15-38(53)41-48-27-36(50-41)31-22-18-29(19-23-31)28-16-20-30(21-17-28)35-26-47-40(49-35)37-14-8-24-52(37)42(54)33-12-6-7-13-34(33)51-45(57)58-2/h3-5,10-11,16-23,26-27,33-34,37-39H,6-9,12-15,24-25H2,1-2H3,(H,46,56)(H,47,49)(H,48,50)(H,51,57)/t33-,34+,37-,38-,39+/m0/s1
• InChIKey: DBMNFNZDEORMBC-VTKBKPSUSA-N
• XLogP: 7.47
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (CID 123828207) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate is CNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The InChIKey is DBMNFNZDEORMBC-VTKBKPSUSA-N. The full InChI is InChI=1S/C45H50N8O6/c1-46-44(56)59-39(32-10-4-3-5-11-32)43(55)53-25-9-15-38(53)41-48-27-36(50-41)31-22-18-29(19-23-31)28-16-20-30(21-17-28)35-26-47-40(49-35)37-14-8-24-52(37)42(54)33-12-6-7-13-34(33)51-45(57)58-2/h3-5,10-11,16-23,26-27,33-34,37-39H,6-9,12-15,24-25H2,1-2H3,(H,46,56)(H,47,49)(H,48,50)(H,51,57)/t33-,34+,37-,38-,39+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate has a molecular weight of 798.95 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 123828207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).