methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate

C43H51N7O4 — CID 90201850

About methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate (PubChem CID 90201850) has the molecular formula C43H51N7O4 and a molecular weight of 729.93 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate
• PubChem CID: 90201850
• Molecular Formula: C43H51N7O4
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.40
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(C#Cc4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)c4c3CC3CCC43)cc2[nH]1)C(C)C
• InChI: InChI=1S/C43H51N7O4/c1-24(2)20-37(51)49-18-6-8-35(49)40-44-23-29(45-40)14-10-26-11-15-30(32-21-27-12-16-31(27)38(26)32)28-13-17-33-34(22-28)47-41(46-33)36-9-7-19-50(36)42(52)39(25(3)4)48-43(53)54-5/h11,13,15,17,22-25,27,31,35-36,39H,6-9,12,16,18-21H2,1-5H3,(H,44,45)(H,46,47)(H,48,53)/t27?,31?,35-,36-,39-/m0/s1
• InChIKey: AKIJFKKJZNGZKG-NYUXBYNUSA-N
• XLogP: 7.16
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2S)-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]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate (CID 90201850) is methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(C#Cc4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)c4c3CC3CCC43)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate?

The InChIKey is AKIJFKKJZNGZKG-NYUXBYNUSA-N. The full InChI is InChI=1S/C43H51N7O4/c1-24(2)20-37(51)49-18-6-8-35(49)40-44-23-29(45-40)14-10-26-11-15-30(32-21-27-12-16-31(27)38(26)32)28-13-17-33-34(22-28)47-41(46-33)36-9-7-19-50(36)42(52)39(25(3)4)48-43(53)54-5/h11,13,15,17,22-25,27,31,35-36,39H,6-9,12,16,18-21H2,1-5H3,(H,44,45)(H,46,47)(H,48,53)/t27?,31?,35-,36-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate has a molecular weight of 729.93 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-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]carbamate is sourced from PubChem (CID 90201850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).