methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H52N8O4 — CID 75180821

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

methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 75180821) has the molecular formula C50H52N8O4 and a molecular weight of 829.02 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 75180821
• Molecular Formula: C50H52N8O4
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.41
• IUPAC Name: methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H52N8O4/c1-4-56(5-2)45(39-16-10-7-11-17-39)49(60)58-31-13-19-43(58)47-52-33-41(54-47)37-28-24-35(25-29-37)21-20-34-22-26-36(27-23-34)40-32-51-46(53-40)42-18-12-30-57(42)48(59)44(55-50(61)62-3)38-14-8-6-9-15-38/h6-11,14-17,22-29,32-33,42-45H,4-5,12-13,18-19,30-31H2,1-3H3,(H,51,53)(H,52,54)(H,55,61)
• InChIKey: MHJQFAJOEBWNEY-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 75180821) is methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

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

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

The InChIKey is MHJQFAJOEBWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N8O4/c1-4-56(5-2)45(39-16-10-7-11-17-39)49(60)58-31-13-19-43(58)47-52-33-41(54-47)37-28-24-35(25-29-37)21-20-34-22-26-36(27-23-34)40-32-51-46(53-40)42-18-12-30-57(42)48(59)44(55-50(61)62-3)38-14-8-6-9-15-38/h6-11,14-17,22-29,32-33,42-45H,4-5,12-13,18-19,30-31H2,1-3H3,(H,51,53)(H,52,54)(H,55,61).

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

methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 829.02 g/mol, XLogP of 8.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 75180821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).