methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C41H45F3N8O6 — CID 70650129

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 70650129) has the molecular formula C41H45F3N8O6 and a molecular weight of 802.86 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 70650129
• Molecular Formula: C41H45F3N8O6
• Molecular Weight: 802.86 g/mol
• Exact Mass: 802.34
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C41H45F3N8O6/c1-22(2)34(50-40(56)58-4)38(54)52-16-6-8-33(52)36-46-28-14-13-26(19-29(28)47-36)24-9-10-25-18-27(12-11-23(25)17-24)31-21-45-35(48-31)32-7-5-15-51(32)37(53)30(20-41(42,43)44)49-39(55)57-3/h9-14,17-19,21-22,30,32-34H,5-8,15-16,20H2,1-4H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t30-,32-,33-,34-/m0/s1
• InChIKey: LPGZVFUXXLJYTC-DYTOPAQESA-N
• XLogP: 7.16
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.86
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 70650129) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@@H](CC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is LPGZVFUXXLJYTC-DYTOPAQESA-N. The full InChI is InChI=1S/C41H45F3N8O6/c1-22(2)34(50-40(56)58-4)38(54)52-16-6-8-33(52)36-46-28-14-13-26(19-29(28)47-36)24-9-10-25-18-27(12-11-23(25)17-24)31-21-45-35(48-31)32-7-5-15-51(32)37(53)30(20-41(42,43)44)49-39(55)57-3/h9-14,17-19,21-22,30,32-34H,5-8,15-16,20H2,1-4H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t30-,32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 802.86 g/mol, XLogP of 7.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70650129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).