methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate

C44H51N7O5 — CID 130436605

About methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 130436605) has the molecular formula C44H51N7O5 and a molecular weight of 757.94 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 130436605
• Molecular Formula: C44H51N7O5
• Molecular Weight: 757.94 g/mol
• Exact Mass: 757.40
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)CC5CCOCC5)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H51N7O5/c1-27(2)38(49-42(54)55-3)41(53)51-26-44(16-17-44)22-35(51)39-45-24-34(48-39)31-9-6-28(7-10-31)4-5-29-8-11-32-33(20-29)47-40(46-32)36-23-43(14-15-43)25-50(36)37(52)21-30-12-18-56-19-13-30/h6-11,20,24,27,30,35-36,38H,12-19,21-23,25-26H2,1-3H3,(H,45,48)(H,46,47)(H,49,54)/t35-,36-,38-/m0/s1
• InChIKey: KEOHEVFXZLMESZ-LYDQXETESA-N
• XLogP: 6.66
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.94
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate (CID 130436605) is methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)CC5CCOCC5)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is KEOHEVFXZLMESZ-LYDQXETESA-N. The full InChI is InChI=1S/C44H51N7O5/c1-27(2)38(49-42(54)55-3)41(53)51-26-44(16-17-44)22-35(51)39-45-24-34(48-39)31-9-6-28(7-10-31)4-5-29-8-11-32-33(20-29)47-40(46-32)36-23-43(14-15-43)25-50(36)37(52)21-30-12-18-56-19-13-30/h6-11,20,24,27,30,35-36,38H,12-19,21-23,25-26H2,1-3H3,(H,45,48)(H,46,47)(H,49,54)/t35-,36-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 757.94 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[2-(oxan-4-yl)acetyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130436605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).