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

C46H47N9O6 — CID 157212582

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

methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate (PubChem CID 157212582) has the molecular formula C46H47N9O6 and a molecular weight of 821.94 g/mol. Its IUPAC name is methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate
• PubChem CID: 157212582
• Molecular Formula: C46H47N9O6
• Molecular Weight: 821.94 g/mol
• Exact Mass: 821.36
• IUPAC Name: methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate
• SMILES: COC(=O)C[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cnc4c2)[nH]1)C3
• InChI: InChI=1S/C46H47N9O6/c1-25(2)40(53-46(59)61-4)45(58)54-18-6-9-37(54)42-48-23-35(51-42)27-12-10-26(11-13-27)34-22-47-33-19-29(16-17-32(33)50-34)36-24-49-43(52-36)38-20-30-8-5-7-28-14-15-31(21-39(56)60-3)44(57)55(38)41(28)30/h5,7-8,10-13,16-17,19,22-25,31,37-38,40H,6,9,14-15,18,20-21H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)/t31-,37+,38+,40+/m1/s1
• InChIKey: ASAZAFLXCOKPCP-ITKRYVLLSA-N
• XLogP: 6.88
• TPSA: 188.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.94
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate (CID 157212582) is methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate.

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

The canonical SMILES for methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate is COC(=O)C[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cnc4c2)[nH]1)C3.

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

The InChIKey is ASAZAFLXCOKPCP-ITKRYVLLSA-N. The full InChI is InChI=1S/C46H47N9O6/c1-25(2)40(53-46(59)61-4)45(58)54-18-6-9-37(54)42-48-23-35(51-42)27-12-10-26(11-13-27)34-22-47-33-19-29(16-17-32(33)50-34)36-24-49-43(52-36)38-20-30-8-5-7-28-14-15-31(21-39(56)60-3)44(57)55(38)41(28)30/h5,7-8,10-13,16-17,19,22-25,31,37-38,40H,6,9,14-15,18,20-21H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)/t31-,37+,38+,40+/m1/s1.

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

methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate has a molecular weight of 821.94 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,11R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate is sourced from PubChem (CID 157212582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).