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

C36H40F2N8O6 — CID 67146384

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

[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 67146384) has the molecular formula C36H40F2N8O6 and a molecular weight of 718.76 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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 67146384
• Molecular Formula: C36H40F2N8O6
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.30
• IUPAC Name: [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C36H40F2N8O6/c1-19(41-35(49)52-4)33(47)45-17-25(37)13-29(45)31-39-15-27(42-31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-16-40-32(43-28)30-14-26(38)18-46(30)34(48)20(2)44(3)36(50)51/h5-12,15-16,19-20,25-26,29-30H,13-14,17-18H2,1-4H3,(H,39,42)(H,40,43)(H,41,49)(H,50,51)/t19-,20-,25+,26+,29-,30-/m0/s1
• InChIKey: DCSXFLOEJJUGMB-IDZFEXQNSA-N
• XLogP: 5.10
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	5.10
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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 67146384) is [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](C)C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is DCSXFLOEJJUGMB-IDZFEXQNSA-N. The full InChI is InChI=1S/C36H40F2N8O6/c1-19(41-35(49)52-4)33(47)45-17-25(37)13-29(45)31-39-15-27(42-31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-16-40-32(43-28)30-14-26(38)18-46(30)34(48)20(2)44(3)36(50)51/h5-12,15-16,19-20,25-26,29-30H,13-14,17-18H2,1-4H3,(H,39,42)(H,40,43)(H,41,49)(H,50,51)/t19-,20-,25+,26+,29-,30-/m0/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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 718.76 g/mol, XLogP of 5.10, 9 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)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).