acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane

C33H47N3O16S — CID 145098407

About acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane

acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane (PubChem CID 145098407) has the molecular formula C33H47N3O16S and a molecular weight of 773.81 g/mol. Its IUPAC name is acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
• PubChem CID: 145098407
• Molecular Formula: C33H47N3O16S
• Molecular Weight: 773.81 g/mol
• Exact Mass: 773.27
• IUPAC Name: acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
• SMILES: C#C.CC.CC(=O)OCc1ccc(OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCN2C(=O)CCC2=O)cc1OC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C29H39N3O16S.C2H6.C2H2/c1-17(33)46-15-18-2-3-20(14-22(18)47-27-13-19(34)12-23(48-27)29(39)40)45-11-10-44-9-7-30-28(38)21(16-49(41,42)43)31-24(35)6-8-32-25(36)4-5-26(32)37;2*1-2/h2-3,14,19,21,23,27,34H,4-13,15-16H2,1H3,(H,30,38)(H,31,35)(H,39,40)(H,41,42,43);1-2H3;1-2H
• InChIKey: AJLVORBCOJXVIL-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 270.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.81
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The IUPAC name of acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane (CID 145098407) is acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane.

What is the SMILES notation for acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The canonical SMILES for acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane is C#C.CC.CC(=O)OCc1ccc(OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCN2C(=O)CCC2=O)cc1OC1CC(O)CC(C(=O)O)O1.

What is the InChIKey of acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The InChIKey is AJLVORBCOJXVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O16S.C2H6.C2H2/c1-17(33)46-15-18-2-3-20(14-22(18)47-27-13-19(34)12-23(48-27)29(39)40)45-11-10-44-9-7-30-28(38)21(16-49(41,42)43)31-24(35)6-8-32-25(36)4-5-26(32)37;2*1-2/h2-3,14,19,21,23,27,34H,4-13,15-16H2,1H3,(H,30,38)(H,31,35)(H,39,40)(H,41,42,43);1-2H3;1-2H.

What are the key properties of acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 773.81 g/mol, XLogP of -0.22, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 145098407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).