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

C35H49N3O16S — CID 146174327

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

(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146174327) has the molecular formula C35H49N3O16S and a molecular weight of 799.85 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146174327
• Molecular Formula: C35H49N3O16S
• Molecular Weight: 799.85 g/mol
• Exact Mass: 799.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]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)cc1CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C35H49N3O16S/c1-35(2,3)34(48)52-18-21-11-12-22(53-33-29(44)27(42)28(43)30(54-33)32(46)47)17-20(21)9-6-7-15-36-31(45)23(19-55(49,50)51)37-24(39)10-5-4-8-16-38-25(40)13-14-26(38)41/h11-14,17,23,27-30,33,42-44H,4-10,15-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51)/t23?,27-,28-,29+,30-,33+/m0/s1
• InChIKey: GTYIBXGMAWHUSB-WQMIBTJISA-N
• XLogP: -0.66
• TPSA: 292.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.85
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146174327) is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]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-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]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)cc1CCCCNC(=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-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GTYIBXGMAWHUSB-WQMIBTJISA-N. The full InChI is InChI=1S/C35H49N3O16S/c1-35(2,3)34(48)52-18-21-11-12-22(53-33-29(44)27(42)28(43)30(54-33)32(46)47)17-20(21)9-6-7-15-36-31(45)23(19-55(49,50)51)37-24(39)10-5-4-8-16-38-25(40)13-14-26(38)41/h11-14,17,23,27-30,33,42-44H,4-10,15-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51)/t23?,27-,28-,29+,30-,33+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 799.85 g/mol, XLogP of -0.66, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146174327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).