methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C42H44N8O7 — CID 66556864

About methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 66556864) has the molecular formula C42H44N8O7 and a molecular weight of 772.86 g/mol. Its IUPAC name is methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 66556864
• Molecular Formula: C42H44N8O7
• Molecular Weight: 772.86 g/mol
• Exact Mass: 772.33
• IUPAC Name: methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H44N8O7/c1-55-23-33(48-42(54)57-3)39(51)49-19-5-8-34(49)37-43-21-31(45-37)26-13-9-24(10-14-26)25-11-15-27(16-12-25)32-22-44-38(46-32)35-20-29-7-4-6-28-17-18-30(47-41(53)56-2)40(52)50(35)36(28)29/h4,6-7,9-16,21-22,30,33-35H,5,8,17-20,23H2,1-3H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t30-,33-,34-,35-/m0/s1
• InChIKey: KKZNBYMTYLVRTM-RONNFESSSA-N
• XLogP: 5.47
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.86
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 66556864) is methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is KKZNBYMTYLVRTM-RONNFESSSA-N. The full InChI is InChI=1S/C42H44N8O7/c1-55-23-33(48-42(54)57-3)39(51)49-19-5-8-34(49)37-43-21-31(45-37)26-13-9-24(10-14-26)25-11-15-27(16-12-25)32-22-44-38(46-32)35-20-29-7-4-6-28-17-18-30(47-41(53)56-2)40(52)50(35)36(28)29/h4,6-7,9-16,21-22,30,33-35H,5,8,17-20,23H2,1-3H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t30-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 772.86 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methoxy-1-[(2S)-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66556864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).