methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C47H45N7O4 — CID 77400508

About methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 77400508) has the molecular formula C47H45N7O4 and a molecular weight of 771.92 g/mol. Its IUPAC name is methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 77400508
• Molecular Formula: C47H45N7O4
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.35
• IUPAC Name: methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H45N7O4/c1-31(34-11-5-3-6-12-34)45(55)53-27-9-15-40(53)43-48-29-38(50-43)35-23-19-32(20-24-35)17-18-33-21-25-36(26-22-33)39-30-49-44(51-39)41-16-10-28-54(41)46(56)42(52-47(57)58-2)37-13-7-4-8-14-37/h3-8,11-14,19-26,29-31,40-42H,9-10,15-16,27-28H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)
• InChIKey: IKDAWSHZNVHGBG-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	8.09
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-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 77400508) is methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is IKDAWSHZNVHGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N7O4/c1-31(34-11-5-3-6-12-34)45(55)53-27-9-15-40(53)43-48-29-38(50-43)35-23-19-32(20-24-35)17-18-33-21-25-36(26-22-33)39-30-49-44(51-39)41-16-10-28-54(41)46(56)42(52-47(57)58-2)37-13-7-4-8-14-37/h3-8,11-14,19-26,29-31,40-42H,9-10,15-16,27-28H2,1-2H3,(H,48,50)(H,49,51)(H,52,57).

What are the key properties of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 771.92 g/mol, XLogP of 8.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenylpropanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 77400508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).