methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H44F2N8O8 — CID 70811042

About methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70811042) has the molecular formula C38H44F2N8O8 and a molecular weight of 778.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70811042
• Molecular Formula: C38H44F2N8O8
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.33
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2cc3cc4oc(-c5cnc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cc3o2)[nH]1)C(C)C
• InChI: InChI=1S/C38H44F2N8O8/c1-17(2)31(45-37(51)53-5)35(49)47-15-21(39)11-25(47)33-41-13-23(43-33)29-9-19-7-28-20(8-27(19)55-29)10-30(56-28)24-14-42-34(44-24)26-12-22(40)16-48(26)36(50)32(18(3)4)46-38(52)54-6/h7-10,13-14,17-18,21-22,25-26,31-32H,11-12,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t21-,22-,25-,26-,31-,32-/m0/s1
• InChIKey: FDPBOVLRJRJJOT-PZMOZQHRSA-N
• XLogP: 5.94
• TPSA: 200.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70811042) is methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-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,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2cc3cc4oc(-c5cnc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cc3o2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FDPBOVLRJRJJOT-PZMOZQHRSA-N. The full InChI is InChI=1S/C38H44F2N8O8/c1-17(2)31(45-37(51)53-5)35(49)47-15-21(39)11-25(47)33-41-13-23(43-33)29-9-19-7-28-20(8-27(19)55-29)10-30(56-28)24-14-42-34(44-24)26-12-22(40)16-48(26)36(50)32(18(3)4)46-38(52)54-6/h7-10,13-14,17-18,21-22,25-26,31-32H,11-12,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t21-,22-,25-,26-,31-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.81 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[5-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70811042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).