benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate

C21H32N2O8 — CID 22812665

About benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate

benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate (PubChem CID 22812665) has the molecular formula C21H32N2O8 and a molecular weight of 440.49 g/mol. Its IUPAC name is benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
• PubChem CID: 22812665
• Molecular Formula: C21H32N2O8
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.22
• IUPAC Name: benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
• SMILES: O=C(CCCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H32N2O8/c24-12-15-17(26)18(27)19(28)20(31-15)23-16(25)10-6-1-2-7-11-22-21(29)30-13-14-8-4-3-5-9-14/h3-5,8-9,15,17-20,24,26-28H,1-2,6-7,10-13H2,(H,22,29)(H,23,25)/t15-,17-,18+,19+,20-/m1/s1
• InChIKey: AMEPZYKMRDDTSZ-LFZDHENXSA-N
• XLogP: -0.22
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate?

The IUPAC name of benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate (CID 22812665) is benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate.

What is the SMILES notation for benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate?

The canonical SMILES for benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate is O=C(CCCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate?

The InChIKey is AMEPZYKMRDDTSZ-LFZDHENXSA-N. The full InChI is InChI=1S/C21H32N2O8/c24-12-15-17(26)18(27)19(28)20(31-15)23-16(25)10-6-1-2-7-11-22-21(29)30-13-14-8-4-3-5-9-14/h3-5,8-9,15,17-20,24,26-28H,1-2,6-7,10-13H2,(H,22,29)(H,23,25)/t15-,17-,18+,19+,20-/m1/s1.

What are the key properties of benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate?

benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate has a molecular weight of 440.49 g/mol, XLogP of -0.22, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate is sourced from PubChem (CID 22812665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).