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

C47H46F2N8O6 — CID 66554822

About methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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 66554822) has the molecular formula C47H46F2N8O6 and a molecular weight of 856.93 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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: 66554822
• Molecular Formula: C47H46F2N8O6
• Molecular Weight: 856.93 g/mol
• Exact Mass: 856.35
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C47H46F2N8O6/c1-25(2)39(55-46(61)63-4)44(59)56-24-47(48,49)22-38(56)42-51-33-18-17-31(20-35(33)52-42)28-10-8-26(9-11-28)27-12-14-29(15-13-27)36-23-50-41(53-36)37-21-32-7-5-6-30-16-19-34(54-45(60)62-3)43(58)57(37)40(30)32/h5-15,17-18,20,23,25,34,37-39H,16,19,21-22,24H2,1-4H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t34-,37-,38-,39-/m0/s1
• InChIKey: UYQMMAKPGRKMMV-RIPFCACWSA-N
• XLogP: 7.88
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.93
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 66554822) is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc2)[nH]1)C3.

What is the InChIKey of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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 UYQMMAKPGRKMMV-RIPFCACWSA-N. The full InChI is InChI=1S/C47H46F2N8O6/c1-25(2)39(55-46(61)63-4)44(59)56-24-47(48,49)22-38(56)42-51-33-18-17-31(20-35(33)52-42)28-10-8-26(9-11-28)27-12-14-29(15-13-27)36-23-50-41(53-36)37-21-32-7-5-6-30-16-19-34(54-45(60)62-3)43(58)57(37)40(30)32/h5-15,17-18,20,23,25,34,37-39H,16,19,21-22,24H2,1-4H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t34-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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 856.93 g/mol, XLogP of 7.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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 66554822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).