methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C44H46FN7O6 — CID 158762064

About methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158762064) has the molecular formula C44H46FN7O6 and a molecular weight of 787.89 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158762064
• Molecular Formula: C44H46FN7O6
• Molecular Weight: 787.89 g/mol
• Exact Mass: 787.35
• IUPAC Name: methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H46FN7O6/c1-24(2)32(20-38(53)57-3)42(54)51-23-31(45)19-36(51)40-46-21-34(48-40)27-12-8-25(9-13-27)26-10-14-28(15-11-26)35-22-47-41(49-35)37-18-30-7-5-6-29-16-17-33(50-44(56)58-4)43(55)52(37)39(29)30/h5-15,21-22,24,31-33,36-37H,16-20,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)/t31-,32+,33+,36+,37+/m1/s1
• InChIKey: IOUKFKHMQALHDV-HVHRWFTHSA-N
• XLogP: 6.88
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.89
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158762064) is methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is IOUKFKHMQALHDV-HVHRWFTHSA-N. The full InChI is InChI=1S/C44H46FN7O6/c1-24(2)32(20-38(53)57-3)42(54)51-23-31(45)19-36(51)40-46-21-34(48-40)27-12-8-25(9-13-27)26-10-14-28(15-11-26)35-22-47-41(49-35)37-18-30-7-5-6-29-16-17-33(50-44(56)58-4)43(55)52(37)39(29)30/h5-15,21-22,24,31-33,36-37H,16-20,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)/t31-,32+,33+,36+,37+/m1/s1.

What are the key properties of methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 787.89 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158762064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).