[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate

C24H39N3O11 — CID 59018970

About [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate (PubChem CID 59018970) has the molecular formula C24H39N3O11 and a molecular weight of 545.59 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
• PubChem CID: 59018970
• Molecular Formula: C24H39N3O11
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.26
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
• SMILES: CCCC(NC(=O)OC(C)(C)C)C(=O)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C24H39N3O11/c1-9-10-16(26-23(33)38-24(6,7)8)21(32)27-22-18(25-12(2)28)20(36-15(5)31)19(35-14(4)30)17(37-22)11-34-13(3)29/h16-20,22H,9-11H2,1-8H3,(H,25,28)(H,26,33)(H,27,32)
• InChIKey: FEDMVXRTJPAHRE-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 184.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate (CID 59018970) is [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate is CCCC(NC(=O)OC(C)(C)C)C(=O)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate?

The InChIKey is FEDMVXRTJPAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O11/c1-9-10-16(26-23(33)38-24(6,7)8)21(32)27-22-18(25-12(2)28)20(36-15(5)31)19(35-14(4)30)17(37-22)11-34-13(3)29/h16-20,22H,9-11H2,1-8H3,(H,25,28)(H,26,33)(H,27,32).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate has a molecular weight of 545.59 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59018970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).