methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H43F3N8O6 — CID 71149926

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 71149926) has the molecular formula C46H43F3N8O6 and a molecular weight of 860.89 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 71149926
• Molecular Formula: C46H43F3N8O6
• Molecular Weight: 860.89 g/mol
• Exact Mass: 860.33
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H43F3N8O6/c1-62-45(61)54-37(30-10-4-2-5-11-30)42(58)56-24-8-14-34(56)40-51-26-33(52-40)29-20-16-27(17-21-29)28-18-22-31(23-19-28)36-39(46(47,48)49)55-41(53-36)35-15-9-25-57(35)43(59)38(63-44(50)60)32-12-6-3-7-13-32/h2-7,10-13,16-23,26,34-35,37-38H,8-9,14-15,24-25H2,1H3,(H2,50,60)(H,51,52)(H,53,55)(H,54,61)/t34-,35-,37+,38+/m0/s1
• InChIKey: GPPBGLBZHZFWKP-RRSWBHHWSA-N
• XLogP: 8.41
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.89
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 71149926) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is GPPBGLBZHZFWKP-RRSWBHHWSA-N. The full InChI is InChI=1S/C46H43F3N8O6/c1-62-45(61)54-37(30-10-4-2-5-11-30)42(58)56-24-8-14-34(56)40-51-26-33(52-40)29-20-16-27(17-21-29)28-18-22-31(23-19-28)36-39(46(47,48)49)55-41(53-36)35-15-9-25-57(35)43(59)38(63-44(50)60)32-12-6-3-7-13-32/h2-7,10-13,16-23,26,34-35,37-38H,8-9,14-15,24-25H2,1H3,(H2,50,60)(H,51,52)(H,53,55)(H,54,61)/t34-,35-,37+,38+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 860.89 g/mol, XLogP of 8.41, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 71149926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).