(2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

C55H66F2N8O17 — CID 171065810

About (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171065810) has the molecular formula C55H66F2N8O17 and a molecular weight of 1149.17 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171065810
• Molecular Formula: C55H66F2N8O17
• Molecular Weight: 1149.17 g/mol
• Exact Mass: 1148.45
• IUPAC Name: (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: Cc1c(CCOc2c(-c3ccc4ncc(CN(C)C(=O)OCc5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)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/C55H66F2N8O17/c1-30-34(45(61-63(30)6)51(73)55(2,3)4)16-21-79-49-35(9-10-36(56)44(49)57)32-8-12-39-59-26-33(65(39)27-32)28-62(5)54(76)80-29-31-7-11-38(81-53-48(72)46(70)47(71)50(82-53)52(74)75)37(25-31)60-41(67)15-18-58-40(66)17-20-77-23-24-78-22-19-64-42(68)13-14-43(64)69/h7-14,25-27,46-48,50-51,53,70-73H,15-24,28-29H2,1-6H3,(H,58,66)(H,60,67)(H,74,75)/t46-,47-,48+,50-,51?,53+/m0/s1
• InChIKey: XYCHGCXVVIRNGK-GKTBLRDKSA-N
• XLogP: 2.86
• TPSA: 324.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.17
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171065810) is (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1c(CCOc2c(-c3ccc4ncc(CN(C)C(=O)OCc5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)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 (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XYCHGCXVVIRNGK-GKTBLRDKSA-N. The full InChI is InChI=1S/C55H66F2N8O17/c1-30-34(45(61-63(30)6)51(73)55(2,3)4)16-21-79-49-35(9-10-36(56)44(49)57)32-8-12-39-59-26-33(65(39)27-32)28-62(5)54(76)80-29-31-7-11-38(81-53-48(72)46(70)47(71)50(82-53)52(74)75)37(25-31)60-41(67)15-18-58-40(66)17-20-77-23-24-78-22-19-64-42(68)13-14-43(64)69/h7-14,25-27,46-48,50-51,53,70-73H,15-24,28-29H2,1-6H3,(H,58,66)(H,60,67)(H,74,75)/t46-,47-,48+,50-,51?,53+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1149.17 g/mol, XLogP of 2.86, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171065810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).