6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

C52H93N3O8 — CID 123766380

About 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (PubChem CID 123766380) has the molecular formula C52H93N3O8 and a molecular weight of 888.33 g/mol. Its IUPAC name is 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.

Molecular Properties

• Compound Name: 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
• PubChem CID: 123766380
• Molecular Formula: C52H93N3O8
• Molecular Weight: 888.33 g/mol
• Exact Mass: 887.70
• IUPAC Name: 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
• SMILES: CCOC(=O)C(C(C(=O)O)C(C)(C)CC(C)(C)C(C)(C)c1c(C(C)(C)CC(C)(C)C(C)(C)c2c(C(C)(C)CC(C)(C)C)c(O)n(CCCN(C)C)c2O)c(O)n(C)c1O)C(C)(C)C
• InChI: InChI=1S/C52H93N3O8/c1-25-63-43(62)37(45(5,6)7)36(42(60)61)48(12,13)31-50(16,17)51(18,19)34-32(38(56)54(24)39(34)57)47(10,11)30-49(14,15)52(20,21)35-33(46(8,9)29-44(2,3)4)40(58)55(41(35)59)28-26-27-53(22)23/h36-37,56-59H,25-31H2,1-24H3,(H,60,61)
• InChIKey: SZLZEYQZNFVENK-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.33
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The IUPAC name of 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (CID 123766380) is 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.

What is the SMILES notation for 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The canonical SMILES for 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is CCOC(=O)C(C(C(=O)O)C(C)(C)CC(C)(C)C(C)(C)c1c(C(C)(C)CC(C)(C)C(C)(C)c2c(C(C)(C)CC(C)(C)C)c(O)n(CCCN(C)C)c2O)c(O)n(C)c1O)C(C)(C)C.

What is the InChIKey of 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

The InChIKey is SZLZEYQZNFVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H93N3O8/c1-25-63-43(62)37(45(5,6)7)36(42(60)61)48(12,13)31-50(16,17)51(18,19)34-32(38(56)54(24)39(34)57)47(10,11)30-49(14,15)52(20,21)35-33(46(8,9)29-44(2,3)4)40(58)55(41(35)59)28-26-27-53(22)23/h36-37,56-59H,25-31H2,1-24H3,(H,60,61).

What are the key properties of 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?

6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid has a molecular weight of 888.33 g/mol, XLogP of 11.63, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is sourced from PubChem (CID 123766380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).