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

C43H45FN8O6 — CID 123588614

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

methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 123588614) has the molecular formula C43H45FN8O6 and a molecular weight of 788.88 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 123588614
• Molecular Formula: C43H45FN8O6
• Molecular Weight: 788.88 g/mol
• Exact Mass: 788.34
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@]6(C(=O)[C@@H](NC(=O)OC)C(C)C)C[C@@H](F)CN6)[nH]5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C43H45FN8O6/c1-23(2)35(51-42(56)58-4)37(53)43(19-30(44)20-47-43)40-46-22-33(49-40)27-14-10-25(11-15-27)24-8-12-26(13-9-24)32-21-45-38(48-32)34-18-29-7-5-6-28-16-17-31(50-41(55)57-3)39(54)52(34)36(28)29/h5-15,21-23,30-31,34-35,47H,16-20H2,1-4H3,(H,45,48)(H,46,49)(H,50,55)(H,51,56)/t30-,31+,34+,35+,43-/m1/s1
• InChIKey: SSWCZHYIXDBTIQ-FOCUCWNZSA-N
• XLogP: 5.91
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.88
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 123588614) is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@]6(C(=O)[C@@H](NC(=O)OC)C(C)C)C[C@@H](F)CN6)[nH]5)cc4)cc2)[nH]1)C3.

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

The InChIKey is SSWCZHYIXDBTIQ-FOCUCWNZSA-N. The full InChI is InChI=1S/C43H45FN8O6/c1-23(2)35(51-42(56)58-4)37(53)43(19-30(44)20-47-43)40-46-22-33(49-40)27-14-10-25(11-15-27)24-8-12-26(13-9-24)32-21-45-38(48-32)34-18-29-7-5-6-28-16-17-31(50-41(55)57-3)39(54)52(34)36(28)29/h5-15,21-23,30-31,34-35,47H,16-20H2,1-4H3,(H,45,48)(H,46,49)(H,50,55)(H,51,56)/t30-,31+,34+,35+,43-/m1/s1.

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

methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 788.88 g/mol, XLogP of 5.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 123588614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).