S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate

C25H46N4O14S2 — CID 89275067

About S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate

S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate (PubChem CID 89275067) has the molecular formula C25H46N4O14S2 and a molecular weight of 690.79 g/mol. Its IUPAC name is S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate
• PubChem CID: 89275067
• Molecular Formula: C25H46N4O14S2
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.25
• IUPAC Name: S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate
• SMILES: CC(=O)SCC(NCCN[C@@H](CSC(C)=O)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC[C@@H](O)[C@H](O)[C@@H](CO)OC(C)O
• InChI: InChI=1S/C25H46N4O14S2/c1-11(32)42-17(7-30)20(36)16(35)6-28-23(39)14(9-44-12(2)33)26-4-5-27-15(10-45-13(3)34)24(40)29-19-22(38)21(37)18(8-31)43-25(19)41/h11,14-22,25-27,30-32,35-38,41H,4-10H2,1-3H3,(H,28,39)(H,29,40)/t11?,14?,15-,16+,17+,18+,19?,20-,21+,22+,25?/m0/s1
• InChIKey: ZYRDTYPRSIJNQG-ZIVFCYMASA-N
• XLogP: -6.07
• TPSA: 296.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate?

The IUPAC name of S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate (CID 89275067) is S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate.

What is the SMILES notation for S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate?

The canonical SMILES for S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate is CC(=O)SCC(NCCN[C@@H](CSC(C)=O)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC[C@@H](O)[C@H](O)[C@@H](CO)OC(C)O.

What is the InChIKey of S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate?

The InChIKey is ZYRDTYPRSIJNQG-ZIVFCYMASA-N. The full InChI is InChI=1S/C25H46N4O14S2/c1-11(32)42-17(7-30)20(36)16(35)6-28-23(39)14(9-44-12(2)33)26-4-5-27-15(10-45-13(3)34)24(40)29-19-22(38)21(37)18(8-31)43-25(19)41/h11,14-22,25-27,30-32,35-38,41H,4-10H2,1-3H3,(H,28,39)(H,29,40)/t11?,14?,15-,16+,17+,18+,19?,20-,21+,22+,25?/m0/s1.

What are the key properties of S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate?

S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate has a molecular weight of 690.79 g/mol, XLogP of -6.07, 20 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate is sourced from PubChem (CID 89275067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).