[3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

C47H50N8O4 — CID 150715807

About [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

[3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 150715807) has the molecular formula C47H50N8O4 and a molecular weight of 790.97 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• PubChem CID: 150715807
• Molecular Formula: C47H50N8O4
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.40
• IUPAC Name: [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• SMILES: CCC(=O)NC(=CN1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H50N8O4/c1-4-42(56)50-39(31-10-6-5-7-11-31)28-54-22-8-12-40(54)44-48-26-37(51-44)32-16-14-30(15-17-32)33-18-19-35-25-36(21-20-34(35)24-33)38-27-49-45(52-38)41-13-9-23-55(41)46(57)43(29(2)3)53-47(58)59/h5-7,10-11,14-21,24-29,40-41,43,53H,4,8-9,12-13,22-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,56)(H,58,59)
• InChIKey: JOVRQHMKBQYQBA-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The IUPAC name of [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (CID 150715807) is [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is CCC(=O)NC(=CN1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The InChIKey is JOVRQHMKBQYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N8O4/c1-4-42(56)50-39(31-10-6-5-7-11-31)28-54-22-8-12-40(54)44-48-26-37(51-44)32-16-14-30(15-17-32)33-18-19-35-25-36(21-20-34(35)24-33)38-27-49-45(52-38)41-13-9-23-55(41)46(57)43(29(2)3)53-47(58)59/h5-7,10-11,14-21,24-29,40-41,43,53H,4,8-9,12-13,22-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,56)(H,58,59).

What are the key properties of [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

[3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 790.97 g/mol, XLogP of 8.90, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-oxo-1-[2-[5-[6-[4-[2-[1-[2-phenyl-2-(propanoylamino)ethenyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 150715807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).