methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H48FN7O5 — CID 138604814

About methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138604814) has the molecular formula C40H48FN7O5 and a molecular weight of 725.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138604814
• Molecular Formula: C40H48FN7O5
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.37
• IUPAC Name: methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc4o3)c(F)c2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C40H48FN7O5/c1-7-14-47(39(50)37(24(4)5)46-40(51)52-6)22-35-42-20-30(44-35)26-10-12-28(29(41)18-26)34-19-27-17-25(11-13-33(27)53-34)31-21-43-38(45-31)32-9-8-15-48(32)36(49)16-23(2)3/h10-13,17-21,23-24,32,37H,7-9,14-16,22H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)/t32-,37-/m0/s1
• InChIKey: ZFKRDUGWLNIQLK-OCZFFWILSA-N
• XLogP: 7.85
• TPSA: 149.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138604814) is methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc4o3)c(F)c2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZFKRDUGWLNIQLK-OCZFFWILSA-N. The full InChI is InChI=1S/C40H48FN7O5/c1-7-14-47(39(50)37(24(4)5)46-40(51)52-6)22-35-42-20-30(44-35)26-10-12-28(29(41)18-26)34-19-27-17-25(11-13-33(27)53-34)31-21-43-38(45-31)32-9-8-15-48(32)36(49)16-23(2)3/h10-13,17-21,23-24,32,37H,7-9,14-16,22H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)/t32-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 725.87 g/mol, XLogP of 7.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138604814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).