6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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

C53H62F2N8O15 — CID 171065717

About 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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 171065717) has the molecular formula C53H62F2N8O15 and a molecular weight of 1089.12 g/mol. Its IUPAC name is 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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: 171065717
• Molecular Formula: C53H62F2N8O15
• Molecular Weight: 1089.12 g/mol
• Exact Mass: 1088.43
• IUPAC Name: 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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(C)(C)O)nn1C
• InChI: InChI=1S/C53H62F2N8O15/c1-31-36(50(53(2,3)72)59-61(31)5)15-20-75-49-37(8-9-38(54)48(49)55)33-7-11-42-57-27-34(63(42)28-33)29-60(4)52(71)76-30-32-6-10-40(77-47-26-35(64)25-41(78-47)51(69)70)39(24-32)58-44(66)14-17-56-43(65)16-19-73-22-23-74-21-18-62-45(67)12-13-46(62)68/h6-13,24,27-28,35,41,47,64,72H,14-23,25-26,29-30H2,1-5H3,(H,56,65)(H,58,66)(H,69,70)
• InChIKey: CQHMRBDNROCYHR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 284.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.12
LogP ≤ 5	4.06
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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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 171065717) is 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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(C)(C)O)nn1C.

What is the InChIKey of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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 CQHMRBDNROCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F2N8O15/c1-31-36(50(53(2,3)72)59-61(31)5)15-20-75-49-37(8-9-38(54)48(49)55)33-7-11-42-57-27-34(63(42)28-33)29-60(4)52(71)76-30-32-6-10-40(77-47-26-35(64)25-41(78-47)51(69)70)39(24-32)58-44(66)14-17-56-43(65)16-19-73-22-23-74-21-18-62-45(67)12-13-46(62)68/h6-13,24,27-28,35,41,47,64,72H,14-23,25-26,29-30H2,1-5H3,(H,56,65)(H,58,66)(H,69,70).

What are the key properties of 6-[4-[[[6-[3,4-difluoro-2-[2-[3-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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 1089.12 g/mol, XLogP of 4.06, 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-(2-hydroxypropan-2-yl)-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 171065717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).