(2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H47N3O18S — CID 146327704

About (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146327704) has the molecular formula C34H47N3O18S and a molecular weight of 817.82 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146327704
• Molecular Formula: C34H47N3O18S
• Molecular Weight: 817.82 g/mol
• Exact Mass: 817.26
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)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@H](CCS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C34H47N3O18S/c1-18(2)19(3)33(47)53-17-20-4-5-21(54-34-29(43)27(41)28(42)30(55-34)32(45)46)16-23(20)52-14-13-51-12-10-35-31(44)22(9-15-56(48,49)50)36-24(38)8-11-37-25(39)6-7-26(37)40/h4-7,16,18-19,22,27-30,34,41-43H,8-15,17H2,1-3H3,(H,35,44)(H,36,38)(H,45,46)(H,48,49,50)/t19?,22-,27-,28-,29+,30-,34+/m0/s1
• InChIKey: MSWHLWVGXQFUQR-JHDZZMIASA-N
• XLogP: -2.12
• TPSA: 311.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.82
LogP ≤ 5	-2.12
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-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146327704) is (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)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@H](CCS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O.

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

The InChIKey is MSWHLWVGXQFUQR-JHDZZMIASA-N. The full InChI is InChI=1S/C34H47N3O18S/c1-18(2)19(3)33(47)53-17-20-4-5-21(54-34-29(43)27(41)28(42)30(55-34)32(45)46)16-23(20)52-14-13-51-12-10-35-31(44)22(9-15-56(48,49)50)36-24(38)8-11-37-25(39)6-7-26(37)40/h4-7,16,18-19,22,27-30,34,41-43H,8-15,17H2,1-3H3,(H,35,44)(H,36,38)(H,45,46)(H,48,49,50)/t19?,22-,27-,28-,29+,30-,34+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 817.82 g/mol, XLogP of -2.12, 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-(2,3-dimethylbutanoyloxymethyl)-3-[2-[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-sulfobutanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146327704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).