(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane

C28H43N3O10S — CID 145416654

About (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane

(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane (PubChem CID 145416654) has the molecular formula C28H43N3O10S and a molecular weight of 613.73 g/mol. Its IUPAC name is (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
• PubChem CID: 145416654
• Molecular Formula: C28H43N3O10S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.27
• IUPAC Name: (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
• SMILES: C=CSNCCCCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1OC1OC(C(=O)O)CC(O)[C@H]1O.CC
• InChI: InChI=1S/C26H37N3O10S.C2H6/c1-3-40-28-11-6-4-5-7-22(32)27-12-10-23(33)29-18-13-17(15-37-16(2)30)8-9-20(18)38-26-24(34)19(31)14-21(39-26)25(35)36;1-2/h3,8-9,13,19,21,24,26,28,31,34H,1,4-7,10-12,14-15H2,2H3,(H,27,32)(H,29,33)(H,35,36);1-2H3/t19?,21?,24-,26?;/m1./s1
• InChIKey: VISSSMUVGQCTJP-BUXCIXMWSA-N
• XLogP: 2.46
• TPSA: 192.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?

The IUPAC name of (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane (CID 145416654) is (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane.

What is the SMILES notation for (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?

The canonical SMILES for (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane is C=CSNCCCCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1OC1OC(C(=O)O)CC(O)[C@H]1O.CC.

What is the InChIKey of (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?

The InChIKey is VISSSMUVGQCTJP-BUXCIXMWSA-N. The full InChI is InChI=1S/C26H37N3O10S.C2H6/c1-3-40-28-11-6-4-5-7-22(32)27-12-10-23(33)29-18-13-17(15-37-16(2)30)8-9-20(18)38-26-24(34)19(31)14-21(39-26)25(35)36;1-2/h3,8-9,13,19,21,24,26,28,31,34H,1,4-7,10-12,14-15H2,2H3,(H,27,32)(H,29,33)(H,35,36);1-2H3/t19?,21?,24-,26?;/m1./s1.

What are the key properties of (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?

(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 613.73 g/mol, XLogP of 2.46, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 145416654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).