[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid

C42H52F2N8O6 — CID 67147222

About [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 67147222) has the molecular formula C42H52F2N8O6 and a molecular weight of 802.92 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 67147222
• Molecular Formula: C42H52F2N8O6
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.40
• IUPAC Name: [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](CC(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H52F2N8O6/c1-23(2)15-31(49-41(55)58-6)39(53)51-21-29(43)17-34(51)37-45-19-32(47-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)33-20-46-38(48-33)35-18-30(44)22-52(35)40(54)36(16-24(3)4)50(5)42(56)57/h7-14,19-20,23-24,29-31,34-36H,15-18,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t29-,30-,31+,34+,35+,36+/m1/s1
• InChIKey: MLHRUILDNZUEBK-JUEHFANLSA-N
• XLogP: 7.15
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid (CID 67147222) is [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](CC(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is MLHRUILDNZUEBK-JUEHFANLSA-N. The full InChI is InChI=1S/C42H52F2N8O6/c1-23(2)15-31(49-41(55)58-6)39(53)51-21-29(43)17-34(51)37-45-19-32(47-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)33-20-46-38(48-33)35-18-30(44)22-52(35)40(54)36(16-24(3)4)50(5)42(56)57/h7-14,19-20,23-24,29-31,34-36H,15-18,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t29-,30-,31+,34+,35+,36+/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 802.92 g/mol, XLogP of 7.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67147222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).