[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

C19H31N3O10 — CID 153340477

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (PubChem CID 153340477) has the molecular formula C19H31N3O10 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 153340477
• Molecular Formula: C19H31N3O10
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.20
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCC(=O)NCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H31N3O10/c1-10(23)22-16-18(31-13(4)26)17(30-12(3)25)14(8-28-11(2)24)32-19(16)29-9-15(27)21-7-5-6-20/h14,16-19H,5-9,20H2,1-4H3,(H,21,27)(H,22,23)/t14-,16-,17+,18-,19-/m1/s1
• InChIKey: QXYUDDUESWYAJO-IQZDNPOKSA-N
• XLogP: -1.88
• TPSA: 181.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (CID 153340477) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCC(=O)NCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The InChIKey is QXYUDDUESWYAJO-IQZDNPOKSA-N. The full InChI is InChI=1S/C19H31N3O10/c1-10(23)22-16-18(31-13(4)26)17(30-12(3)25)14(8-28-11(2)24)32-19(16)29-9-15(27)21-7-5-6-20/h14,16-19H,5-9,20H2,1-4H3,(H,21,27)(H,22,23)/t14-,16-,17+,18-,19-/m1/s1.

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

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate has a molecular weight of 461.47 g/mol, XLogP of -1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 153340477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).