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

C26H31N3O13 — CID 155043289

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

(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155043289) has the molecular formula C26H31N3O13 and a molecular weight of 593.54 g/mol. Its IUPAC name is (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 155043289
• Molecular Formula: C26H31N3O13
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.19
• IUPAC Name: (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C26H31N3O13/c1-13(30)40-12-14-4-5-16(41-26-23(37)21(35)22(36)24(42-26)25(38)39)15(11-14)28-18(32)8-9-27-17(31)3-2-10-29-19(33)6-7-20(29)34/h4-7,11,21-24,26,35-37H,2-3,8-10,12H2,1H3,(H,27,31)(H,28,32)(H,38,39)/t21-,22-,23+,24?,26+/m0/s1
• InChIKey: XQQCHXMHKBLLNX-AJCPUGROSA-N
• XLogP: -1.83
• TPSA: 238.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155043289) is (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCN2C(=O)C=CC2=O)c1.

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

The InChIKey is XQQCHXMHKBLLNX-AJCPUGROSA-N. The full InChI is InChI=1S/C26H31N3O13/c1-13(30)40-12-14-4-5-16(41-26-23(37)21(35)22(36)24(42-26)25(38)39)15(11-14)28-18(32)8-9-27-17(31)3-2-10-29-19(33)6-7-20(29)34/h4-7,11,21-24,26,35-37H,2-3,8-10,12H2,1H3,(H,27,31)(H,28,32)(H,38,39)/t21-,22-,23+,24?,26+/m0/s1.

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

(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 593.54 g/mol, XLogP of -1.83, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).