(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H37N3O13 — CID 158478430

About (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158478430) has the molecular formula C29H37N3O13 and a molecular weight of 635.62 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158478430
• Molecular Formula: C29H37N3O13
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.23
• IUPAC Name: (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CNC(=O)OCc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(NC(=O)CCCC(=O)CCCCCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C29H37N3O13/c1-30-29(42)43-15-16-9-10-19(44-28-25(39)23(37)24(38)26(45-28)27(40)41)18(14-16)31-20(34)8-5-7-17(33)6-3-2-4-13-32-21(35)11-12-22(32)36/h9-12,14,23-26,28,37-39H,2-8,13,15H2,1H3,(H,30,42)(H,31,34)(H,40,41)/t23-,24-,25+,26-,28+/m1/s1
• InChIKey: HHFMWXWLVNDKLK-CBNWRBMVSA-N
• XLogP: -0.02
• TPSA: 238.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158478430) is (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC(=O)OCc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(NC(=O)CCCC(=O)CCCCCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HHFMWXWLVNDKLK-CBNWRBMVSA-N. The full InChI is InChI=1S/C29H37N3O13/c1-30-29(42)43-15-16-9-10-19(44-28-25(39)23(37)24(38)26(45-28)27(40)41)18(14-16)31-20(34)8-5-7-17(33)6-3-2-4-13-32-21(35)11-12-22(32)36/h9-12,14,23-26,28,37-39H,2-8,13,15H2,1H3,(H,30,42)(H,31,34)(H,40,41)/t23-,24-,25+,26-,28+/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 635.62 g/mol, XLogP of -0.02, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158478430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).