[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid

C39H44F4N8O8 — CID 69264693

About [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid

[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid (PubChem CID 69264693) has the molecular formula C39H44F4N8O8 and a molecular weight of 828.82 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 69264693
• Molecular Formula: C39H44F4N8O8
• Molecular Weight: 828.82 g/mol
• Exact Mass: 828.32
• IUPAC Name: [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)OC
• InChI: InChI=1S/C39H44F4N8O8/c1-20(57-3)30(48-36(54)55)34(52)50-18-38(40,41)14-28(50)32-44-16-26(46-32)24-10-6-22(7-11-24)23-8-12-25(13-9-23)27-17-45-33(47-27)29-15-39(42,43)19-51(29)35(53)31(21(2)58-4)49-37(56)59-5/h6-13,16-17,20-21,28-31,48H,14-15,18-19H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t20-,21?,28+,29+,30+,31+/m1/s1
• InChIKey: MGPGMZRHSAOWTK-CAQJMRJJSA-N
• XLogP: 5.38
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid (CID 69264693) is [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)OC.

What is the InChIKey of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The InChIKey is MGPGMZRHSAOWTK-CAQJMRJJSA-N. The full InChI is InChI=1S/C39H44F4N8O8/c1-20(57-3)30(48-36(54)55)34(52)50-18-38(40,41)14-28(50)32-44-16-26(46-32)24-10-6-22(7-11-24)23-8-12-25(13-9-23)27-17-45-33(47-27)29-15-39(42,43)19-51(29)35(53)31(21(2)58-4)49-37(56)59-5/h6-13,16-17,20-21,28-31,48H,14-15,18-19H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t20-,21?,28+,29+,30+,31+/m1/s1.

What are the key properties of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid has a molecular weight of 828.82 g/mol, XLogP of 5.38, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69264693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).