(2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H45Br2N3O14 — CID 166799745

About (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166799745) has the molecular formula C33H45Br2N3O14 and a molecular weight of 867.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 166799745
• Molecular Formula: C33H45Br2N3O14
• Molecular Weight: 867.54 g/mol
• Exact Mass: 865.13
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(CCOC(C)(C)CCN1C(=O)C(Br)=C(Br)C1=O)OCCC(=O)NCCC(=O)Nc1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H45Br2N3O14/c1-32(2,9-12-38-28(45)22(34)23(35)29(38)46)50-14-10-33(3,4)49-13-8-20(40)36-11-7-21(41)37-18-15-17(16-39)5-6-19(18)51-31-26(44)24(42)25(43)27(52-31)30(47)48/h5-6,15,24-27,31,39,42-44H,7-14,16H2,1-4H3,(H,36,40)(H,37,41)(H,47,48)/t24-,25-,26+,27-,31+/m0/s1
• InChIKey: QKJSHJRISBXJQG-KWONYSJQSA-N
• XLogP: 1.03
• TPSA: 250.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.54
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166799745) is (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(CCOC(C)(C)CCN1C(=O)C(Br)=C(Br)C1=O)OCCC(=O)NCCC(=O)Nc1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QKJSHJRISBXJQG-KWONYSJQSA-N. The full InChI is InChI=1S/C33H45Br2N3O14/c1-32(2,9-12-38-28(45)22(34)23(35)29(38)46)50-14-10-33(3,4)49-13-8-20(40)36-11-7-21(41)37-18-15-17(16-39)5-6-19(18)51-31-26(44)24(42)25(43)27(52-31)30(47)48/h5-6,15,24-27,31,39,42-44H,7-14,16H2,1-4H3,(H,36,40)(H,37,41)(H,47,48)/t24-,25-,26+,27-,31+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 867.54 g/mol, XLogP of 1.03, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[3-[4-[4-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166799745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).