(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H38N4O13 — CID 122596605

About (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122596605) has the molecular formula C29H38N4O13 and a molecular weight of 650.64 g/mol. Its IUPAC name is (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 122596605
• Molecular Formula: C29H38N4O13
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.24
• IUPAC Name: (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCNC(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C29H38N4O13/c1-2-30-29(43)44-15-16-7-8-18(45-28-25(40)23(38)24(39)26(46-28)27(41)42)17(14-16)32-20(35)11-12-31-19(34)6-4-3-5-13-33-21(36)9-10-22(33)37/h7-10,14,23-26,28,38-40H,2-6,11-13,15H2,1H3,(H,30,43)(H,31,34)(H,32,35)(H,41,42)/t23-,24-,25?,26?,28+/m0/s1
• InChIKey: FLLISFXAYMRKTM-MXEZAFBISA-N
• XLogP: -0.87
• TPSA: 250.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
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 (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122596605) is (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCNC(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FLLISFXAYMRKTM-MXEZAFBISA-N. The full InChI is InChI=1S/C29H38N4O13/c1-2-30-29(43)44-15-16-7-8-18(45-28-25(40)23(38)24(39)26(46-28)27(41)42)17(14-16)32-20(35)11-12-31-19(34)6-4-3-5-13-33-21(36)9-10-22(33)37/h7-10,14,23-26,28,38-40H,2-6,11-13,15H2,1H3,(H,30,43)(H,31,34)(H,32,35)(H,41,42)/t23-,24-,25?,26?,28+/m0/s1.

What are the key properties of (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of -0.87, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122596605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).