[5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate

C28H41N3O9 — CID 126587228

About [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate

[5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate (PubChem CID 126587228) has the molecular formula C28H41N3O9 and a molecular weight of 563.65 g/mol. Its IUPAC name is [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate
• PubChem CID: 126587228
• Molecular Formula: C28H41N3O9
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OC(C)=O)CC(COC(C)=O)OC1OCCCCC(=O)NCCCNCC(=O)c1ccccc1
• InChI: InChI=1S/C28H41N3O9/c1-19(32)31-27-25(39-21(3)34)16-23(18-38-20(2)33)40-28(27)37-15-8-7-12-26(36)30-14-9-13-29-17-24(35)22-10-5-4-6-11-22/h4-6,10-11,23,25,27-29H,7-9,12-18H2,1-3H3,(H,30,36)(H,31,32)
• InChIKey: WWLSBHSMIFFRSO-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate (CID 126587228) is [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)CC(COC(C)=O)OC1OCCCCC(=O)NCCCNCC(=O)c1ccccc1.

What is the InChIKey of [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate?

The InChIKey is WWLSBHSMIFFRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O9/c1-19(32)31-27-25(39-21(3)34)16-23(18-38-20(2)33)40-28(27)37-15-8-7-12-26(36)30-14-9-13-29-17-24(35)22-10-5-4-6-11-22/h4-6,10-11,23,25,27-29H,7-9,12-18H2,1-3H3,(H,30,36)(H,31,32).

What are the key properties of [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate?

[5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate has a molecular weight of 563.65 g/mol, XLogP of 1.27, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 126587228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).