[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate

C27H35ClN4O9S — CID 22696248

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 22696248) has the molecular formula C27H35ClN4O9S and a molecular weight of 627.12 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 22696248
• Molecular Formula: C27H35ClN4O9S
• Molecular Weight: 627.12 g/mol
• Exact Mass: 626.18
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CCC(C)n1c(COc2ccc(Cl)cc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S
• InChI: InChI=1S/C27H35ClN4O9S/c1-7-14(2)31-22(13-38-20-10-8-19(28)9-11-20)30-32(27(31)42)26-23(29-15(3)33)25(40-18(6)36)24(39-17(5)35)21(41-26)12-37-16(4)34/h8-11,14,21,23-26H,7,12-13H2,1-6H3,(H,29,33)/t14?,21-,23-,24-,25-,26-/m1/s1
• InChIKey: OXFDUNXRCUMDRL-AETGFZQASA-N
• XLogP: 3.45
• TPSA: 149.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.12
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (CID 22696248) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is CCC(C)n1c(COc2ccc(Cl)cc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is OXFDUNXRCUMDRL-AETGFZQASA-N. The full InChI is InChI=1S/C27H35ClN4O9S/c1-7-14(2)31-22(13-38-20-10-8-19(28)9-11-20)30-32(27(31)42)26-23(29-15(3)33)25(40-18(6)36)24(39-17(5)35)21(41-26)12-37-16(4)34/h8-11,14,21,23-26H,7,12-13H2,1-6H3,(H,29,33)/t14?,21-,23-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 627.12 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-butan-2-yl-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22696248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).