[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C36H52N2O11 — CID 54753060

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54753060) has the molecular formula C36H52N2O11 and a molecular weight of 688.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 54753060
• Molecular Formula: C36H52N2O11
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.36
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2cccnc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C36H52N2O11/c1-33(2,3)29(40)44-19-22-25(47-30(41)34(4,5)6)26(48-31(42)35(7,8)9)27(49-32(43)36(10,11)12)28(46-22)38-24(20-14-13-17-37-18-20)21-15-16-23(39)45-21/h13-18,21-22,24-28,38H,19H2,1-12H3/t21-,22+,24+,25-,26-,27+,28+/m0/s1
• InChIKey: KUVAGDREAVNBHC-BNWLRDKWSA-N
• XLogP: 4.38
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	4.38
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,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 54753060) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2cccnc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KUVAGDREAVNBHC-BNWLRDKWSA-N. The full InChI is InChI=1S/C36H52N2O11/c1-33(2,3)29(40)44-19-22-25(47-30(41)34(4,5)6)26(48-31(42)35(7,8)9)27(49-32(43)36(10,11)12)28(46-22)38-24(20-14-13-17-37-18-20)21-15-16-23(39)45-21/h13-18,21-22,24-28,38H,19H2,1-12H3/t21-,22+,24+,25-,26-,27+,28+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 688.82 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54753060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).