methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H44F6N8O6 — CID 88874582

About methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 88874582) has the molecular formula C42H44F6N8O6 and a molecular weight of 870.85 g/mol. Its IUPAC name is methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 88874582
• Molecular Formula: C42H44F6N8O6
• Molecular Weight: 870.85 g/mol
• Exact Mass: 870.33
• IUPAC Name: methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](CON1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CC(F)(F)F)NC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)CC(F)(F)F
• InChI: InChI=1S/C42H44F6N8O6/c1-60-39(58)51-30(19-41(43,44)45)23-62-56-16-4-6-35(56)37-50-22-33(53-37)29-14-13-27-17-26(11-12-28(27)18-29)24-7-9-25(10-8-24)32-21-49-36(52-32)34-5-3-15-55(34)38(57)31(20-42(46,47)48)54-40(59)61-2/h7-14,17-18,21-22,30-31,34-35H,3-6,15-16,19-20,23H2,1-2H3,(H,49,52)(H,50,53)(H,51,58)(H,54,59)/t30-,31-,34-,35-/m0/s1
• InChIKey: JQCGDRVFINJAJN-YVYLOCOQSA-N
• XLogP: 8.37
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.85
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 88874582) is methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](CON1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CC(F)(F)F)NC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)CC(F)(F)F.

What is the InChIKey of methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is JQCGDRVFINJAJN-YVYLOCOQSA-N. The full InChI is InChI=1S/C42H44F6N8O6/c1-60-39(58)51-30(19-41(43,44)45)23-62-56-16-4-6-35(56)37-50-22-33(53-37)29-14-13-27-17-26(11-12-28(27)18-29)24-7-9-25(10-8-24)32-21-49-36(52-32)34-5-3-15-55(34)38(57)31(20-42(46,47)48)54-40(59)61-2/h7-14,17-18,21-22,30-31,34-35H,3-6,15-16,19-20,23H2,1-2H3,(H,49,52)(H,50,53)(H,51,58)(H,54,59)/t30-,31-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 870.85 g/mol, XLogP of 8.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butoxy]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 88874582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).