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

C31H41N3O18S — CID 138645619

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

(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138645619) has the molecular formula C31H41N3O18S and a molecular weight of 775.74 g/mol. Its IUPAC name is (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138645619
• Molecular Formula: C31H41N3O18S
• Molecular Weight: 775.74 g/mol
• Exact Mass: 775.21
• IUPAC Name: (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H41N3O18S/c1-31(2,3)30(44)50-14-16-4-5-17(51-29-25(40)23(38)24(39)26(52-29)28(42)43)12-19(16)49-11-10-48-9-8-32-27(41)18(15-53(45,46)47)33-20(35)13-34-21(36)6-7-22(34)37/h4-7,12,18,23-26,29,38-40H,8-11,13-15H2,1-3H3,(H,32,41)(H,33,35)(H,42,43)(H,45,46,47)/t18-,23-,24-,25+,26?,29+/m0/s1
• InChIKey: XROGSRTYWQEVMR-GPULGCOLSA-N
• XLogP: -3.14
• TPSA: 311.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.74
LogP ≤ 5	-3.14
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 (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138645619) is (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O.

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

The InChIKey is XROGSRTYWQEVMR-GPULGCOLSA-N. The full InChI is InChI=1S/C31H41N3O18S/c1-31(2,3)30(44)50-14-16-4-5-17(51-29-25(40)23(38)24(39)26(52-29)28(42)43)12-19(16)49-11-10-48-9-8-32-27(41)18(15-53(45,46)47)33-20(35)13-34-21(36)6-7-22(34)37/h4-7,12,18,23-26,29,38-40H,8-11,13-15H2,1-3H3,(H,32,41)(H,33,35)(H,42,43)(H,45,46,47)/t18-,23-,24-,25+,26?,29+/m0/s1.

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

(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 775.74 g/mol, XLogP of -3.14, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138645619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).