methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H52N8O6 — CID 123303653

About methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123303653) has the molecular formula C40H52N8O6 and a molecular weight of 740.91 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123303653
• Molecular Formula: C40H52N8O6
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.40
• IUPAC Name: methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(=O)N1CC(CO)CC1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CC(C)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H52N8O6/c1-24(2)34(43-23-53-6)38(50)48-21-29(22-49)17-33(48)37-42-19-31(45-37)15-13-28-10-8-27(9-11-28)12-14-30-18-41-36(44-30)32-16-26(5)20-47(32)39(51)35(25(3)4)46-40(52)54-7/h8-11,18-19,24-26,29,32-35,43,49H,16-17,20-23H2,1-7H3,(H,41,44)(H,42,45)(H,46,52)
• InChIKey: HHXVCMZUSAKQRL-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123303653) is methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(=O)N1CC(CO)CC1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CC(C)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HHXVCMZUSAKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N8O6/c1-24(2)34(43-23-53-6)38(50)48-21-29(22-49)17-33(48)37-42-19-31(45-37)15-13-28-10-8-27(9-11-28)12-14-30-18-41-36(44-30)32-16-26(5)20-47(32)39(51)35(25(3)4)46-40(52)54-7/h8-11,18-19,24-26,29,32-35,43,49H,16-17,20-23H2,1-7H3,(H,41,44)(H,42,45)(H,46,52).

What are the key properties of methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 740.91 g/mol, XLogP of 3.32, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[2-[4-[2-[2-[4-(hydroxymethyl)-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123303653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).