methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53FN8O7 — CID 90048928

About methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90048928) has the molecular formula C44H53FN8O7 and a molecular weight of 824.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90048928
• Molecular Formula: C44H53FN8O7
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.40
• IUPAC Name: methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@](C)(F)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@@]6(CCCO6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H53FN8O7/c1-25(2)35(50-41(56)58-6)39(54)52-23-43(5,45)20-33(52)37-46-22-32(49-37)29-14-11-27(12-15-29)9-10-28-13-16-30-31(19-28)48-38(47-30)34-21-44(17-8-18-60-44)24-53(34)40(55)36(26(3)4)51-42(57)59-7/h11-16,19,22,25-26,33-36H,8,17-18,20-21,23-24H2,1-7H3,(H,46,49)(H,47,48)(H,50,56)(H,51,57)/t33-,34-,35-,36-,43+,44-/m0/s1
• InChIKey: AGDWRBZUKPUCPS-XMCVMDAOSA-N
• XLogP: 5.94
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90048928) is methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@](C)(F)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@@]6(CCCO6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AGDWRBZUKPUCPS-XMCVMDAOSA-N. The full InChI is InChI=1S/C44H53FN8O7/c1-25(2)35(50-41(56)58-6)39(54)52-23-43(5,45)20-33(52)37-46-22-32(49-37)29-14-11-27(12-15-29)9-10-28-13-16-30-31(19-28)48-38(47-30)34-21-44(17-8-18-60-44)24-53(34)40(55)36(26(3)4)51-42(57)59-7/h11-16,19,22,25-26,33-36H,8,17-18,20-21,23-24H2,1-7H3,(H,46,49)(H,47,48)(H,50,56)(H,51,57)/t33-,34-,35-,36-,43+,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 824.96 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S,8S)-8-[6-[2-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90048928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).