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

C28H35ClN4O9S — CID 124895751

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

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 124895751) has the molecular formula C28H35ClN4O9S and a molecular weight of 639.13 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 124895751
• Molecular Formula: C28H35ClN4O9S
• Molecular Weight: 639.13 g/mol
• Exact Mass: 638.18
• IUPAC Name: [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCC1
• InChI: InChI=1S/C28H35ClN4O9S/c1-15(34)30-24-26(41-18(4)37)25(40-17(3)36)22(13-38-16(2)35)42-27(24)43-28-32-31-23(33(28)20-7-5-6-8-20)14-39-21-11-9-19(29)10-12-21/h9-12,20,22,24-27H,5-8,13-14H2,1-4H3,(H,30,34)/t22-,24+,25-,26-,27+/m1/s1
• InChIKey: RFIVAFIZUIRXPQ-QNIQQWMFSA-N
• XLogP: 3.37
• TPSA: 157.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.13
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 124895751) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCC1.

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

The InChIKey is RFIVAFIZUIRXPQ-QNIQQWMFSA-N. The full InChI is InChI=1S/C28H35ClN4O9S/c1-15(34)30-24-26(41-18(4)37)25(40-17(3)36)22(13-38-16(2)35)42-27(24)43-28-32-31-23(33(28)20-7-5-6-8-20)14-39-21-11-9-19(29)10-12-21/h9-12,20,22,24-27H,5-8,13-14H2,1-4H3,(H,30,34)/t22-,24+,25-,26-,27+/m1/s1.

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

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 639.13 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124895751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).