methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C45H48F4N8O7 — CID 123647188

About methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 123647188) has the molecular formula C45H48F4N8O7 and a molecular weight of 888.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 123647188
• Molecular Formula: C45H48F4N8O7
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.36
• IUPAC Name: methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COC(=O)NC(CC(C)C)C(=O)N1CC(F)(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)cc2)[nH]1
• InChI: InChI=1S/C45H48F4N8O7/c1-22(2)15-28(54-42(60)62-5)40(58)56-20-44(46,47)16-31(56)38-50-18-29(52-38)25-9-7-24(8-10-25)26-11-12-27(36-34-14-13-33(64-34)35(26)36)30-19-51-39(53-30)32-17-45(48,49)21-57(32)41(59)37(23(3)4)55-43(61)63-6/h7-14,18-19,22-23,28,31-32,37H,15-17,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: CHEDDYZKRXZVGQ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 123647188) is methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)NC(CC(C)C)C(=O)N1CC(F)(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CHEDDYZKRXZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F4N8O7/c1-22(2)15-28(54-42(60)62-5)40(58)56-20-44(46,47)16-31(56)38-50-18-29(52-38)25-9-7-24(8-10-25)26-11-12-27(36-34-14-13-33(64-34)35(26)36)30-19-51-39(53-30)32-17-45(48,49)21-57(32)41(59)37(23(3)4)55-43(61)63-6/h7-14,18-19,22-23,28,31-32,37H,15-17,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 888.92 g/mol, XLogP of 8.44, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[6-[2-[4,4-difluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).