(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H35N3O16 — CID 159315190

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159315190) has the molecular formula C28H35N3O16 and a molecular weight of 669.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 159315190
• Molecular Formula: C28H35N3O16
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.20
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCC(=O)ON2C(=O)CCC2=O)c1
• InChI: InChI=1S/C28H35N3O16/c1-14(32)44-13-15-2-3-17(45-28-25(40)23(38)24(39)26(46-28)27(41)42)16(12-15)30-19(34)6-9-29-18(33)7-10-43-11-8-22(37)47-31-20(35)4-5-21(31)36/h2-3,12,23-26,28,38-40H,4-11,13H2,1H3,(H,29,33)(H,30,34)(H,41,42)/t23-,24-,25+,26-,28+/m0/s1
• InChIKey: UENNYDZEHRYTPM-NLMMERCGSA-N
• XLogP: -2.13
• TPSA: 273.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159315190) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCC(=O)ON2C(=O)CCC2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UENNYDZEHRYTPM-NLMMERCGSA-N. The full InChI is InChI=1S/C28H35N3O16/c1-14(32)44-13-15-2-3-17(45-28-25(40)23(38)24(39)26(46-28)27(41)42)16(12-15)30-19(34)6-9-29-18(33)7-10-43-11-8-22(37)47-31-20(35)4-5-21(31)36/h2-3,12,23-26,28,38-40H,4-11,13H2,1H3,(H,29,33)(H,30,34)(H,41,42)/t23-,24-,25+,26-,28+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 669.59 g/mol, XLogP of -2.13, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159315190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).