6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C55H66F2N8O15 — CID 171065739

About 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 171065739) has the molecular formula C55H66F2N8O15 and a molecular weight of 1117.17 g/mol. Its IUPAC name is 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 171065739
• Molecular Formula: C55H66F2N8O15
• Molecular Weight: 1117.17 g/mol
• Exact Mass: 1116.46
• IUPAC Name: 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: Cc1c(CCOc2c(-c3ccc4ncc(CN(C)C(=O)OCc5ccc(OC6CC(O)CC(C(=O)O)O6)c(NC(=O)CCNC(=O)CCOCCOCCN6C(=O)C=CC6=O)c5)n4c3)ccc(F)c2F)c(C(O)C(C)(C)C)nn1C
• InChI: InChI=1S/C55H66F2N8O15/c1-32-37(50(61-63(32)6)52(71)55(2,3)4)16-21-77-51-38(9-10-39(56)49(51)57)34-8-12-43-59-28-35(65(43)29-34)30-62(5)54(74)78-31-33-7-11-41(79-48-27-36(66)26-42(80-48)53(72)73)40(25-33)60-45(68)15-18-58-44(67)17-20-75-23-24-76-22-19-64-46(69)13-14-47(64)70/h7-14,25,28-29,36,42,48,52,66,71H,15-24,26-27,30-31H2,1-6H3,(H,58,67)(H,60,68)(H,72,73)
• InChIKey: QEGDTJAMTLGDML-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 284.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.17
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 171065739) is 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is Cc1c(CCOc2c(-c3ccc4ncc(CN(C)C(=O)OCc5ccc(OC6CC(O)CC(C(=O)O)O6)c(NC(=O)CCNC(=O)CCOCCOCCN6C(=O)C=CC6=O)c5)n4c3)ccc(F)c2F)c(C(O)C(C)(C)C)nn1C.

What is the InChIKey of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is QEGDTJAMTLGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66F2N8O15/c1-32-37(50(61-63(32)6)52(71)55(2,3)4)16-21-77-51-38(9-10-39(56)49(51)57)34-8-12-43-59-28-35(65(43)29-34)30-62(5)54(74)78-31-33-7-11-41(79-48-27-36(66)26-42(80-48)53(72)73)40(25-33)60-45(68)15-18-58-44(67)17-20-75-23-24-76-22-19-64-46(69)13-14-47(64)70/h7-14,25,28-29,36,42,48,52,66,71H,15-24,26-27,30-31H2,1-6H3,(H,58,67)(H,60,68)(H,72,73).

What are the key properties of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1117.17 g/mol, XLogP of 4.91, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171065739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).