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

C43H51N7O5 — CID 58300226

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

methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58300226) has the molecular formula C43H51N7O5 and a molecular weight of 745.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58300226
• Molecular Formula: C43H51N7O5
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.40
• IUPAC Name: methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6C[C@@]7(CCOC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)[C@@H](C)C(C)C)C1
• InChI: InChI=1S/C43H51N7O5/c1-25(2)28(6)40(51)49-22-27(5)18-35(49)38-44-21-34(47-38)31-13-10-29(11-14-31)8-9-30-12-15-32-33(19-30)46-39(45-32)36-20-43(16-17-55-24-43)23-50(36)41(52)37(26(3)4)48-42(53)54-7/h10-15,19,21,25-26,28,35-37H,5,16-18,20,22-24H2,1-4,6-7H3,(H,44,47)(H,45,46)(H,48,53)/t28-,35-,36-,37-,43-/m0/s1
• InChIKey: ZIKIWMRFWGJOQW-YEENSRDXSA-N
• XLogP: 6.54
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58300226) is methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-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-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6C[C@@]7(CCOC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)[C@@H](C)C(C)C)C1.

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

The InChIKey is ZIKIWMRFWGJOQW-YEENSRDXSA-N. The full InChI is InChI=1S/C43H51N7O5/c1-25(2)28(6)40(51)49-22-27(5)18-35(49)38-44-21-34(47-38)31-13-10-29(11-14-31)8-9-30-12-15-32-33(19-30)46-39(45-32)36-20-43(16-17-55-24-43)23-50(36)41(52)37(26(3)4)48-42(53)54-7/h10-15,19,21,25-26,28,35-37H,5,16-18,20,22-24H2,1-4,6-7H3,(H,44,47)(H,45,46)(H,48,53)/t28-,35-,36-,37-,43-/m0/s1.

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

methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.93 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5R,8S)-8-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58300226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).