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

C40H46FN7O5 — CID 138604798

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138604798) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138604798
• Molecular Formula: C40H46FN7O5
• Molecular Weight: 723.85 g/mol
• Exact Mass: 723.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)c(F)c4)cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C40H46FN7O5/c1-22(2)16-35(49)47-14-6-8-31(47)37-43-21-30(45-37)27-12-10-25(18-28(27)41)34-19-26-17-24(11-13-33(26)53-34)29-20-42-38(44-29)32-9-7-15-48(32)39(50)36(23(3)4)46-40(51)52-5/h10-13,17-23,31-32,36H,6-9,14-16H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32-,36-/m0/s1
• InChIKey: XYMFPBNPKNSAHA-QOVAEWSBSA-N
• XLogP: 7.77
• TPSA: 149.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.85
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138604798) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)c(F)c4)cc3c2)[nH]1)C(C)C.

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

The InChIKey is XYMFPBNPKNSAHA-QOVAEWSBSA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-22(2)16-35(49)47-14-6-8-31(47)37-43-21-30(45-37)27-12-10-25(18-28(27)41)34-19-26-17-24(11-13-33(26)53-34)29-20-42-38(44-29)32-9-7-15-48(32)39(50)36(23(3)4)46-40(51)52-5/h10-13,17-23,31-32,36H,6-9,14-16H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32-,36-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 723.85 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138604798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).