methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H49F2N9O8 — CID 77473916

About methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77473916) has the molecular formula C43H49F2N9O8 and a molecular weight of 857.92 g/mol. Its IUPAC name is methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77473916
• Molecular Formula: C43H49F2N9O8
• Molecular Weight: 857.92 g/mol
• Exact Mass: 857.37
• IUPAC Name: methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(F)(F)CC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7(CN6C(=O)C(NC(=O)OC)C(C)C)OCCO7)[nH]c5c4)ccc3n2)[nH]1)C(C)C
• InChI: InChI=1S/C43H49F2N9O8/c1-22(2)34(51-40(57)59-5)38(55)53-20-42(44,45)17-32(53)36-46-19-31(50-36)29-12-9-26-15-24(7-10-27(26)47-29)25-8-11-28-30(16-25)49-37(48-28)33-18-43(61-13-14-62-43)21-54(33)39(56)35(23(3)4)52-41(58)60-6/h7-12,15-16,19,22-23,32-35H,13-14,17-18,20-21H2,1-6H3,(H,46,50)(H,48,49)(H,51,57)(H,52,58)
• InChIKey: QEZSVSHESSAVDE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 205.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77473916) is methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(F)(F)CC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7(CN6C(=O)C(NC(=O)OC)C(C)C)OCCO7)[nH]c5c4)ccc3n2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QEZSVSHESSAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N9O8/c1-22(2)34(51-40(57)59-5)38(55)53-20-42(44,45)17-32(53)36-46-19-31(50-36)29-12-9-26-15-24(7-10-27(26)47-29)25-8-11-28-30(16-25)49-37(48-28)33-18-43(61-13-14-62-43)21-54(33)39(56)35(23(3)4)52-41(58)60-6/h7-12,15-16,19,22-23,32-35H,13-14,17-18,20-21H2,1-6H3,(H,46,50)(H,48,49)(H,51,57)(H,52,58).

What are the key properties of methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 857.92 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4,4-difluoro-2-[5-[6-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77473916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).