methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate

C48H49N7O6 — CID 160866613

About methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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 160866613) has the molecular formula C48H49N7O6 and a molecular weight of 819.96 g/mol. Its IUPAC name is methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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: 160866613
• Molecular Formula: C48H49N7O6
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.37
• IUPAC Name: methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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(-c2cnc4cc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)ccc4c2)[nH]1)C3
• InChI: InChI=1S/C48H49N7O6/c1-27(2)43(53-48(59)61-4)47(58)54-18-6-9-40(54)38-21-35(24-50-38)29-12-10-28(11-13-29)31-15-16-32-19-36(25-49-37(32)20-31)39-26-51-45(52-39)41-22-33-8-5-7-30-14-17-34(23-42(56)60-3)46(57)55(41)44(30)33/h5,7-8,10-13,15-16,19-20,24-27,34,40-41,43H,6,9,14,17-18,21-23H2,1-4H3,(H,51,52)(H,53,59)/t34-,40+,41+,43+/m1/s1
• InChIKey: SLEUHHBEYCTUSD-OHWFSFDSSA-N
• XLogP: 7.61
• TPSA: 159.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetate (CID 160866613) is methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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(-c2cnc4cc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)ccc4c2)[nH]1)C3.

What is the InChIKey of methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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 SLEUHHBEYCTUSD-OHWFSFDSSA-N. The full InChI is InChI=1S/C48H49N7O6/c1-27(2)43(53-48(59)61-4)47(58)54-18-6-9-40(54)38-21-35(24-50-38)29-12-10-28(11-13-29)31-15-16-32-19-36(25-49-37(32)20-31)39-26-51-45(52-39)41-22-33-8-5-7-30-14-17-34(23-42(56)60-3)46(57)55(41)44(30)33/h5,7-8,10-13,15-16,19-20,24-27,34,40-41,43H,6,9,14,17-18,21-23H2,1-4H3,(H,51,52)(H,53,59)/t34-,40+,41+,43+/m1/s1.

What are the key properties of methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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 819.96 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,11R)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]quinolin-3-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 160866613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).