methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C41H49F2N7O7 — CID 58490807

About methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58490807) has the molecular formula C41H49F2N7O7 and a molecular weight of 789.88 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58490807
• Molecular Formula: C41H49F2N7O7
• Molecular Weight: 789.88 g/mol
• Exact Mass: 789.37
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)c(F)c3)cc2F)[nH]1)C(C)C
• InChI: InChI=1S/C41H49F2N7O7/c1-22(2)28(19-35(51)56-5)39(52)49-15-7-9-33(49)37-44-20-31(46-37)26-13-11-24(17-29(26)42)25-12-14-27(30(43)18-25)32-21-45-38(47-32)34-10-8-16-50(34)40(53)36(23(3)55-4)48-41(54)57-6/h11-14,17-18,20-23,28,33-34,36H,7-10,15-16,19H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)/t23-,28-,33-,34-,36-/m0/s1
• InChIKey: WYWKSOIFLXUWPA-JJBSMGDHSA-N
• XLogP: 6.33
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.88
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58490807) is methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)c(F)c3)cc2F)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is WYWKSOIFLXUWPA-JJBSMGDHSA-N. The full InChI is InChI=1S/C41H49F2N7O7/c1-22(2)28(19-35(51)56-5)39(52)49-15-7-9-33(49)37-44-20-31(46-37)26-13-11-24(17-29(26)42)25-12-14-27(30(43)18-25)32-21-45-38(47-32)34-10-8-16-50(34)40(53)36(23(3)55-4)48-41(54)57-6/h11-14,17-18,20-23,28,33-34,36H,7-10,15-16,19H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)/t23-,28-,33-,34-,36-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 789.88 g/mol, XLogP of 6.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).