(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid

C32H45N3O15 — CID 174253267

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 174253267) has the molecular formula C32H45N3O15 and a molecular weight of 711.72 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
• PubChem CID: 174253267
• Molecular Formula: C32H45N3O15
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.29
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
• SMILES: CC(C)C(=O)OCc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCN2C(=O)CC(C)C2=O)c1
• InChI: InChI=1S/C32H45N3O15/c1-17(2)31(45)48-16-19-4-5-21(49-32-27(41)25(39)26(40)28(50-32)30(43)44)20(15-19)34-23(37)6-8-33-22(36)7-10-46-12-13-47-11-9-35-24(38)14-18(3)29(35)42/h4-5,15,17-18,25-28,32,39-41H,6-14,16H2,1-3H3,(H,33,36)(H,34,37)(H,43,44)/t18?,25-,26-,27+,28-,32?/m0/s1
• InChIKey: ALNGFTNYMFOVER-VTTUCNEZSA-N
• XLogP: -1.08
• TPSA: 256.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid (CID 174253267) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid is CC(C)C(=O)OCc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCN2C(=O)CC(C)C2=O)c1.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?

The InChIKey is ALNGFTNYMFOVER-VTTUCNEZSA-N. The full InChI is InChI=1S/C32H45N3O15/c1-17(2)31(45)48-16-19-4-5-21(49-32-27(41)25(39)26(40)28(50-32)30(43)44)20(15-19)34-23(37)6-8-33-22(36)7-10-46-12-13-47-11-9-35-24(38)14-18(3)29(35)42/h4-5,15,17-18,25-28,32,39-41H,6-14,16H2,1-3H3,(H,33,36)(H,34,37)(H,43,44)/t18?,25-,26-,27+,28-,32?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 711.72 g/mol, XLogP of -1.08, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 174253267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).