2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide

C17H30N2O12S — CID 580

About 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide

2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide (PubChem CID 580) has the molecular formula C17H30N2O12S and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide
• PubChem CID: 580
• Molecular Formula: C17H30N2O12S
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide
• SMILES: CC(=O)NC(CS)C(=O)NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)
• InChIKey: MQBCDKMPXVYCGO-UHFFFAOYSA-N
• XLogP: -6.45
• TPSA: 238.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide?

The IUPAC name of 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide (CID 580) is 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide.

What is the SMILES notation for 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide?

The canonical SMILES for 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide?

The InChIKey is MQBCDKMPXVYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29).

What are the key properties of 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide?

2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide has a molecular weight of 486.50 g/mol, XLogP of -6.45, 7 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).