[1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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

C50H54N8O4 — CID 159051548

About [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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-(dicyclopropylamino)-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 159051548) has the molecular formula C50H54N8O4 and a molecular weight of 831.03 g/mol. Its IUPAC name is [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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-(dicyclopropylamino)-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: 159051548
• Molecular Formula: C50H54N8O4
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.43
• IUPAC Name: [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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: CC(C)C(NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N(C6CC6)C6CC6)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C50H54N8O4/c1-30(2)44(55-50(61)62)48(59)56-24-6-10-42(56)46-52-29-41(54-46)37-19-18-35-26-34(16-17-36(35)27-37)31-12-14-32(15-13-31)40-28-51-47(53-40)43-11-7-25-57(43)49(60)45(33-8-4-3-5-9-33)58(38-20-21-38)39-22-23-39/h3-5,8-9,12-19,26-30,38-39,42-45,55H,6-7,10-11,20-25H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)
• InChIKey: JXIDKXIHMKIZLN-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 150.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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-(dicyclopropylamino)-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 159051548) is [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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-(dicyclopropylamino)-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-(dicyclopropylamino)-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 CC(C)C(NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N(C6CC6)C6CC6)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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 JXIDKXIHMKIZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8O4/c1-30(2)44(55-50(61)62)48(59)56-24-6-10-42(56)46-52-29-41(54-46)37-19-18-35-26-34(16-17-36(35)27-37)31-12-14-32(15-13-31)40-28-51-47(53-40)43-11-7-25-57(43)49(60)45(33-8-4-3-5-9-33)58(38-20-21-38)39-22-23-39/h3-5,8-9,12-19,26-30,38-39,42-45,55H,6-7,10-11,20-25H2,1-2H3,(H,51,53)(H,52,54)(H,61,62).

What are the key properties of [1-[2-[5-[6-[4-[2-[1-[2-(dicyclopropylamino)-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-(dicyclopropylamino)-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 831.03 g/mol, XLogP of 9.27, 13 rotatable bonds, 4 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-(dicyclopropylamino)-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 159051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).