methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H50N10O4 — CID 77400578

About methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 77400578) has the molecular formula C44H50N10O4 and a molecular weight of 782.95 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 77400578
• Molecular Formula: C44H50N10O4
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.40
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H50N10O4/c1-27(2)37(51-43-45-21-8-22-46-43)41(55)53-23-6-9-35(53)39-47-25-33(49-39)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)34-26-48-40(50-34)36-10-7-24-54(36)42(56)38(28(3)4)52-44(57)58-5/h8,13-22,25-28,35-38H,6-7,9-10,23-24H2,1-5H3,(H,47,49)(H,48,50)(H,52,57)(H,45,46,51)
• InChIKey: DEJVWIHIUFHHMB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 77400578) is methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is DEJVWIHIUFHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O4/c1-27(2)37(51-43-45-21-8-22-46-43)41(55)53-23-6-9-35(53)39-47-25-33(49-39)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)34-26-48-40(50-34)36-10-7-24-54(36)42(56)38(28(3)4)52-44(57)58-5/h8,13-22,25-28,35-38H,6-7,9-10,23-24H2,1-5H3,(H,47,49)(H,48,50)(H,52,57)(H,45,46,51).

What are the key properties of methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 782.95 g/mol, XLogP of 6.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[4-[2-[4-[2-[1-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77400578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).