N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

C42H49N7O3 — CID 144634068

About N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (PubChem CID 144634068) has the molecular formula C42H49N7O3 and a molecular weight of 699.90 g/mol. Its IUPAC name is N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
• PubChem CID: 144634068
• Molecular Formula: C42H49N7O3
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.39
• IUPAC Name: N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
• SMILES: CC(C)CC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc(C5CCCN5C(=O)C(NC=O)C(C)C)[nH]c4c3)c3c2C2CCC2C3)[nH]1
• InChI: InChI=1S/C42H49N7O3/c1-24(2)19-37(51)48-17-5-7-35(48)40-43-22-29(45-40)13-9-26-10-14-30(32-20-27-11-15-31(27)38(26)32)28-12-16-33-34(21-28)47-41(46-33)36-8-6-18-49(36)42(52)39(25(3)4)44-23-50/h10,12,14,16,21-25,27,31,35-36,39H,5-8,11,15,17-20H2,1-4H3,(H,43,45)(H,44,50)(H,46,47)/t27?,31?,35-,36?,39?/m0/s1
• InChIKey: QACQOUKBUOXFPY-JCNNWQLESA-N
• XLogP: 6.55
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?

The IUPAC name of N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (CID 144634068) is N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.

What is the SMILES notation for N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?

The canonical SMILES for N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is CC(C)CC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc(C5CCCN5C(=O)C(NC=O)C(C)C)[nH]c4c3)c3c2C2CCC2C3)[nH]1.

What is the InChIKey of N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?

The InChIKey is QACQOUKBUOXFPY-JCNNWQLESA-N. The full InChI is InChI=1S/C42H49N7O3/c1-24(2)19-37(51)48-17-5-7-35(48)40-43-22-29(45-40)13-9-26-10-14-30(32-20-27-11-15-31(27)38(26)32)28-12-16-33-34(21-28)47-41(46-33)36-8-6-18-49(36)42(52)39(25(3)4)44-23-50/h10,12,14,16,21-25,27,31,35-36,39H,5-8,11,15,17-20H2,1-4H3,(H,43,45)(H,44,50)(H,46,47)/t27?,31?,35-,36?,39?/m0/s1.

What are the key properties of N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?

N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide has a molecular weight of 699.90 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[2-[6-[3-[2-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is sourced from PubChem (CID 144634068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).