methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H55F2N9O6 — CID 76789240

About methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76789240) has the molecular formula C40H55F2N9O6 and a molecular weight of 795.93 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76789240
• Molecular Formula: C40H55F2N9O6
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.42
• IUPAC Name: methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(C)(c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)CC3)c(F)c2)[nH]1)C(C)C
• InChI: InChI=1S/C40H55F2N9O6/c1-22(2)31(47-38(54)56-6)36(52)50-14-8-10-28(50)34-43-20-27(45-34)24-18-25(41)33(26(42)19-24)49-16-12-40(5,13-17-49)30-21-44-35(46-30)29-11-9-15-51(29)37(53)32(23(3)4)48-39(55)57-7/h18-23,28-29,31-32H,8-17H2,1-7H3,(H,43,45)(H,44,46)(H,47,54)(H,48,55)
• InChIKey: YJFZEIBTSJKEDO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76789240) is methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(C)(c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)CC3)c(F)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YJFZEIBTSJKEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55F2N9O6/c1-22(2)31(47-38(54)56-6)36(52)50-14-8-10-28(50)34-43-20-27(45-34)24-18-25(41)33(26(42)19-24)49-16-12-40(5,13-17-49)30-21-44-35(46-30)29-11-9-15-51(29)37(53)32(23(3)4)48-39(55)57-7/h18-23,28-29,31-32H,8-17H2,1-7H3,(H,43,45)(H,44,46)(H,47,54)(H,48,55).

What are the key properties of methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.93 g/mol, XLogP of 5.72, 11 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-[3,5-difluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-methylpiperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76789240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).