(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H49N3O18S — CID 139538148

About (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139538148) has the molecular formula C35H49N3O18S and a molecular weight of 831.85 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 139538148
• Molecular Formula: C35H49N3O18S
• Molecular Weight: 831.85 g/mol
• Exact Mass: 831.27
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C35H49N3O18S/c1-35(2,3)34(48)54-18-20-8-9-21(55-33-29(44)27(42)28(43)30(56-33)32(46)47)17-23(20)53-16-15-52-14-12-36-31(45)22(19-57(49,50)51)37-24(39)7-5-4-6-13-38-25(40)10-11-26(38)41/h8-11,17,22,27-30,33,42-44H,4-7,12-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51)/t22?,27-,28-,29+,30-,33+/m0/s1
• InChIKey: KAJGZGQSWHGYMK-XIMHIXKHSA-N
• XLogP: -1.58
• TPSA: 311.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.85
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139538148) is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KAJGZGQSWHGYMK-XIMHIXKHSA-N. The full InChI is InChI=1S/C35H49N3O18S/c1-35(2,3)34(48)54-18-20-8-9-21(55-33-29(44)27(42)28(43)30(56-33)32(46)47)17-23(20)53-16-15-52-14-12-36-31(45)22(19-57(49,50)51)37-24(39)7-5-4-6-13-38-25(40)10-11-26(38)41/h8-11,17,22,27-30,33,42-44H,4-7,12-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51)/t22?,27-,28-,29+,30-,33+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 831.85 g/mol, XLogP of -1.58, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139538148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).