[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate

C24H33N5O11 — CID 177482734

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 177482734) has the molecular formula C24H33N5O11 and a molecular weight of 567.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 177482734
• Molecular Formula: C24H33N5O11
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.22
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(C[C@@H](C#N)NC(=O)OC(C)(C)C)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H33N5O11/c1-12(30)35-11-18-19(36-13(2)31)20(37-14(3)32)21(38-15(4)33)22(39-18)29-10-17(27-28-29)8-16(9-25)26-23(34)40-24(5,6)7/h10,16,18-22H,8,11H2,1-7H3,(H,26,34)/t16-,18+,19+,20-,21+,22+/m0/s1
• InChIKey: HQQSCBOWVLZDGN-MVDZHRGESA-N
• XLogP: 0.49
• TPSA: 207.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 177482734) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C[C@@H](C#N)NC(=O)OC(C)(C)C)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is HQQSCBOWVLZDGN-MVDZHRGESA-N. The full InChI is InChI=1S/C24H33N5O11/c1-12(30)35-11-18-19(36-13(2)31)20(37-14(3)32)21(38-15(4)33)22(39-18)29-10-17(27-28-29)8-16(9-25)26-23(34)40-24(5,6)7/h10,16,18-22H,8,11H2,1-7H3,(H,26,34)/t16-,18+,19+,20-,21+,22+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 567.55 g/mol, XLogP of 0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 177482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).