methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C48H47F2N7O6 — CID 159409517

About methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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 159409517) has the molecular formula C48H47F2N7O6 and a molecular weight of 855.94 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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: 159409517
• Molecular Formula: C48H47F2N7O6
• Molecular Weight: 855.94 g/mol
• Exact Mass: 855.36
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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(-c4ccc5cc(C6=CN=C([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc5c4)cc2)[nH]1)C3
• InChI: InChI=1S/C48H47F2N7O6/c1-26(2)41(55-47(61)63-4)45(59)56-25-48(49,50)22-40(56)37-20-35(23-51-37)33-15-14-31-18-30(12-13-32(31)19-33)27-8-10-28(11-9-27)38-24-52-43(53-38)39-21-34-7-5-6-29-16-17-36(54-46(60)62-3)44(58)57(39)42(29)34/h5-15,18-19,23-24,26,36,39-41H,16-17,20-22,25H2,1-4H3,(H,52,53)(H,54,60)(H,55,61)/t36-,39-,40-,41-/m0/s1
• InChIKey: LOJXUVWZYJCUFY-ZKSCSDPUSA-N
• XLogP: 8.00
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 159409517) is methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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(-c4ccc5cc(C6=CN=C([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc5c4)cc2)[nH]1)C3.

What is the InChIKey of methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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 LOJXUVWZYJCUFY-ZKSCSDPUSA-N. The full InChI is InChI=1S/C48H47F2N7O6/c1-26(2)41(55-47(61)63-4)45(59)56-25-48(49,50)22-40(56)37-20-35(23-51-37)33-15-14-31-18-30(12-13-32(31)19-33)27-8-10-28(11-9-27)38-24-52-43(53-38)39-21-34-7-5-6-29-16-17-36(54-46(60)62-3)44(58)57(39)42(29)34/h5-15,18-19,23-24,26,36,39-41H,16-17,20-22,25H2,1-4H3,(H,52,53)(H,54,60)(H,55,61)/t36-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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 855.94 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]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 159409517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).