methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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

C44H45N9O6 — CID 66556684

About methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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 66556684) has the molecular formula C44H45N9O6 and a molecular weight of 795.90 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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: 66556684
• Molecular Formula: C44H45N9O6
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.35
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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@@H]6C[C@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C44H45N9O6/c1-24(2)37(51-44(57)59-4)42(55)52-23-25(20-45)18-35(52)39-46-21-33(48-39)28-12-8-26(9-13-28)27-10-14-29(15-11-27)34-22-47-40(49-34)36-19-31-7-5-6-30-16-17-32(50-43(56)58-3)41(54)53(36)38(30)31/h5-15,21-22,24-25,32,35-37H,16-19,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,32+,35+,36+,37+/m1/s1
• InChIKey: LFIGECWDKMKNQS-HVRQVEOBSA-N
• XLogP: 6.23
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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 66556684) is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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@@H]6C[C@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3.

What is the InChIKey of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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 LFIGECWDKMKNQS-HVRQVEOBSA-N. The full InChI is InChI=1S/C44H45N9O6/c1-24(2)37(51-44(57)59-4)42(55)52-23-25(20-45)18-35(52)39-46-21-33(48-39)28-12-8-26(9-13-28)27-10-14-29(15-11-27)34-22-47-40(49-34)36-19-31-7-5-6-30-16-17-32(50-43(56)58-3)41(54)53(36)38(30)31/h5-15,21-22,24-25,32,35-37H,16-19,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,32+,35+,36+,37+/m1/s1.

What are the key properties of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(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,4S)-4-cyano-1-[(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 795.90 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 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,4S)-4-cyano-1-[(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 66556684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).