methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate

C43H46N8O7 — CID 66556186

About methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate

methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate (PubChem CID 66556186) has the molecular formula C43H46N8O7 and a molecular weight of 786.89 g/mol. Its IUPAC name is methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate
• PubChem CID: 66556186
• Molecular Formula: C43H46N8O7
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.35
• IUPAC Name: methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate
• SMILES: COC(=O)N[C@H]1CC(O)c2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C43H46N8O7/c1-23(2)36(49-43(56)58-4)41(54)50-18-6-9-33(50)38-44-21-31(46-38)26-14-10-24(11-15-26)25-12-16-27(17-13-25)32-22-45-39(47-32)34-19-28-7-5-8-29-35(52)20-30(48-42(55)57-3)40(53)51(34)37(28)29/h5,7-8,10-17,21-23,30,33-36,52H,6,9,18-20H2,1-4H3,(H,44,46)(H,45,47)(H,48,55)(H,49,56)/t30-,33-,34-,35?,36-/m0/s1
• InChIKey: BVEUVMYWUGPANP-KTPALTPRSA-N
• XLogP: 5.97
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate?

The IUPAC name of methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate (CID 66556186) is methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate?

The canonical SMILES for methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate is COC(=O)N[C@H]1CC(O)c2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=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)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate?

The InChIKey is BVEUVMYWUGPANP-KTPALTPRSA-N. The full InChI is InChI=1S/C43H46N8O7/c1-23(2)36(49-43(56)58-4)41(54)50-18-6-9-33(50)38-44-21-31(46-38)26-14-10-24(11-15-26)25-12-16-27(17-13-25)32-22-45-39(47-32)34-19-28-7-5-8-29-35(52)20-30(48-42(55)57-3)40(53)51(34)37(28)29/h5,7-8,10-17,21-23,30,33-36,52H,6,9,18-20H2,1-4H3,(H,44,46)(H,45,47)(H,48,55)(H,49,56)/t30-,33-,34-,35?,36-/m0/s1.

What are the key properties of methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate?

methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate has a molecular weight of 786.89 g/mol, XLogP of 5.97, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-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(13),5,7-trien-11-yl]carbamate is sourced from PubChem (CID 66556186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).