methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H50N8O6 — CID 58449723

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58449723) has the molecular formula C42H50N8O6 and a molecular weight of 770.96 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58449723
• Molecular Formula: C42H50N8O6
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.44
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[C@@]([2H])(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-19-7-9-33(49)37-43-29-17-15-27(21-31(29)45-37)25-11-13-26(14-12-25)28-16-18-30-32(22-28)46-38(44-30)34-10-8-20-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-18,21-24,33-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t33-,34-,35-,36+/m0/s1/i1D3,2D3,23D,35D/t33-,34-,35+,36-
• InChIKey: HLHRGFXCQOVVLR-KZKHNPBISA-N
• XLogP: 6.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	6.86
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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58449723) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[C@@]([2H])(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1.

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

The InChIKey is HLHRGFXCQOVVLR-KZKHNPBISA-N. The full InChI is InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-19-7-9-33(49)37-43-29-17-15-27(21-31(29)45-37)25-11-13-26(14-12-25)28-16-18-30-32(22-28)46-38(44-30)34-10-8-20-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-18,21-24,33-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t33-,34-,35-,36+/m0/s1/i1D3,2D3,23D,35D/t33-,34-,35+,36-.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 770.96 g/mol, XLogP of 6.86, 12 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-[4-[2-[(2S)-1-[(2R)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58449723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).