[1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H50N8O4 — CID 150912160

About [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 150912160) has the molecular formula C46H50N8O4 and a molecular weight of 778.96 g/mol. Its IUPAC name is [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 150912160
• Molecular Formula: C46H50N8O4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.40
• IUPAC Name: [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CCNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H50N8O4/c1-4-47-41(31-10-6-5-7-11-31)45(56)54-23-9-13-39(54)42-48-26-36(50-42)30-16-14-29(15-17-30)32-18-19-34-25-35(21-20-33(34)24-32)37-27-49-43(51-37)38-12-8-22-53(38)44(55)40(28(2)3)52-46(57)58/h5-7,10-11,14-21,24-28,38-41,47,52H,4,8-9,12-13,22-23H2,1-3H3,(H,48,50)(H,49,51)(H,57,58)
• InChIKey: LCFILCFOTDWEOD-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 150912160) is [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is LCFILCFOTDWEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O4/c1-4-47-41(31-10-6-5-7-11-31)45(56)54-23-9-13-39(54)42-48-26-36(50-42)30-16-14-29(15-17-30)32-18-19-34-25-35(21-20-33(34)24-32)37-27-49-43(51-37)38-12-8-22-53(38)44(55)40(28(2)3)52-46(57)58/h5-7,10-11,14-21,24-28,38-41,47,52H,4,8-9,12-13,22-23H2,1-3H3,(H,48,50)(H,49,51)(H,57,58).

What are the key properties of [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 778.96 g/mol, XLogP of 8.26, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[6-[4-[2-[1-[2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 150912160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).