N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C25H38N4O6S — CID 22696245

About N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 22696245) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 22696245
• Molecular Formula: C25H38N4O6S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCC(C)n1c(COc2ccc(C(C)(C)C)cc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S
• InChI: InChI=1S/C25H38N4O6S/c1-7-14(2)28-19(13-34-17-10-8-16(9-11-17)25(4,5)6)27-29(24(28)36)23-20(26-15(3)31)22(33)21(32)18(12-30)35-23/h8-11,14,18,20-23,30,32-33H,7,12-13H2,1-6H3,(H,26,31)/t14?,18-,20-,21-,22-,23-/m1/s1
• InChIKey: XHUGMXAZXWXQGY-JIJGLVORSA-N
• XLogP: 2.38
• TPSA: 131.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 22696245) is N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCC(C)n1c(COc2ccc(C(C)(C)C)cc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is XHUGMXAZXWXQGY-JIJGLVORSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-7-14(2)28-19(13-34-17-10-8-16(9-11-17)25(4,5)6)27-29(24(28)36)23-20(26-15(3)31)22(33)21(32)18(12-30)35-23/h8-11,14,18,20-23,30,32-33H,7,12-13H2,1-6H3,(H,26,31)/t14?,18-,20-,21-,22-,23-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 22696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).