3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide

C18H28N6O6S2 — CID 74982484

About 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide

3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide (PubChem CID 74982484) has the molecular formula C18H28N6O6S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide
• PubChem CID: 74982484
• Molecular Formula: C18H28N6O6S2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.15
• IUPAC Name: 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide
• SMILES: CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)(CO)CO)s2)s1
• InChI: InChI=1S/C18H28N6O6S2/c1-17(7-25,8-26)13(29)19-15-23-21-11(31-15)5-3-4-6-12-22-24-16(32-12)20-14(30)18(2,9-27)10-28/h25-28H,3-10H2,1-2H3,(H,19,23,29)(H,20,24,30)
• InChIKey: MKPFBPCVSRPIFR-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 190.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide?

The IUPAC name of 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide (CID 74982484) is 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide.

What is the SMILES notation for 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide?

The canonical SMILES for 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide is CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)(CO)CO)s2)s1.

What is the InChIKey of 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide?

The InChIKey is MKPFBPCVSRPIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O6S2/c1-17(7-25,8-26)13(29)19-15-23-21-11(31-15)5-3-4-6-12-22-24-16(32-12)20-14(30)18(2,9-27)10-28/h25-28H,3-10H2,1-2H3,(H,19,23,29)(H,20,24,30).

What are the key properties of 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide?

3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide has a molecular weight of 488.59 g/mol, XLogP of -0.19, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide is sourced from PubChem (CID 74982484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).