[3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C26H40N2O14 — CID 100971422

About [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 100971422) has the molecular formula C26H40N2O14 and a molecular weight of 604.61 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 100971422
• Molecular Formula: C26H40N2O14
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.25
• IUPAC Name: [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(OC(=O)CNC(=O)OC(C)(C)C)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H40N2O14/c1-12(2)20(41-18(33)10-27-25(35)42-26(7,8)9)23(34)28-19-22(38-15(5)31)21(37-14(4)30)17(11-36-13(3)29)40-24(19)39-16(6)32/h12,17,19-22,24H,10-11H2,1-9H3,(H,27,35)(H,28,34)/t17-,19-,20?,21-,22-,24-/m1/s1
• InChIKey: GYSPBKLGQZXQFC-INJHGAICSA-N
• XLogP: 0.28
• TPSA: 208.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 100971422) is [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

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

The canonical SMILES for [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(OC(=O)CNC(=O)OC(C)(C)C)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is GYSPBKLGQZXQFC-INJHGAICSA-N. The full InChI is InChI=1S/C26H40N2O14/c1-12(2)20(41-18(33)10-27-25(35)42-26(7,8)9)23(34)28-19-22(38-15(5)31)21(37-14(4)30)17(11-36-13(3)29)40-24(19)39-16(6)32/h12,17,19-22,24H,10-11H2,1-9H3,(H,27,35)(H,28,34)/t17-,19-,20?,21-,22-,24-/m1/s1.

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

[3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 604.61 g/mol, XLogP of 0.28, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 100971422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).