N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide

C20H30N2O11 — CID 88558079

About N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide

N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide (PubChem CID 88558079) has the molecular formula C20H30N2O11 and a molecular weight of 474.46 g/mol. Its IUPAC name is N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide
• PubChem CID: 88558079
• Molecular Formula: C20H30N2O11
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.18
• IUPAC Name: N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide
• SMILES: CC(=O)N[C@@H]1[C@@H](OCCOCCNC(=O)CCC2=C(C)C(=O)OC2=O)O[C@@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H30N2O11/c1-10-12(19(29)33-18(10)28)3-4-14(25)21-5-6-30-7-8-31-20-15(22-11(2)24)17(27)16(26)13(9-23)32-20/h13,15-17,20,23,26-27H,3-9H2,1-2H3,(H,21,25)(H,22,24)/t13-,15-,16+,17-,20-/m0/s1
• InChIKey: RSILPKJOINTLOK-SVKXURNBSA-N
• XLogP: -2.74
• TPSA: 189.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide?

The IUPAC name of N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide (CID 88558079) is N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide.

What is the SMILES notation for N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide?

The canonical SMILES for N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide is CC(=O)N[C@@H]1[C@@H](OCCOCCNC(=O)CCC2=C(C)C(=O)OC2=O)O[C@@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide?

The InChIKey is RSILPKJOINTLOK-SVKXURNBSA-N. The full InChI is InChI=1S/C20H30N2O11/c1-10-12(19(29)33-18(10)28)3-4-14(25)21-5-6-30-7-8-31-20-15(22-11(2)24)17(27)16(26)13(9-23)32-20/h13,15-17,20,23,26-27H,3-9H2,1-2H3,(H,21,25)(H,22,24)/t13-,15-,16+,17-,20-/m0/s1.

What are the key properties of N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide?

N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide has a molecular weight of 474.46 g/mol, XLogP of -2.74, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide is sourced from PubChem (CID 88558079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).