N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide

C28H52N2O15 — CID 175634620

About N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide

N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide (PubChem CID 175634620) has the molecular formula C28H52N2O15 and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide.

Molecular Properties

• Compound Name: N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide
• PubChem CID: 175634620
• Molecular Formula: C28H52N2O15
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.34
• IUPAC Name: N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide
• SMILES: O=CC(CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC(O)/C(O)=C(\O)C(O)CCO
• InChI: InChI=1S/C28H52N2O15/c31-13-10-19(34)23(38)25(40)27(42)44-15-5-2-8-21(36)29-12-4-1-7-18(17-33)30-22(37)9-3-6-16-45-28(43)26(41)24(39)20(35)11-14-32/h17-20,23,25,27-28,31-32,34-35,38-43H,1-16H2,(H,29,36)(H,30,37)/b26-24+
• InChIKey: AVKKEDFTHASJDA-SHHOIMCASA-N
• XLogP: -2.50
• TPSA: 296.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The IUPAC name of N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide (CID 175634620) is N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide.

What is the SMILES notation for N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The canonical SMILES for N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide is O=CC(CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC(O)/C(O)=C(\O)C(O)CCO.

What is the InChIKey of N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The InChIKey is AVKKEDFTHASJDA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H52N2O15/c31-13-10-19(34)23(38)25(40)27(42)44-15-5-2-8-21(36)29-12-4-1-7-18(17-33)30-22(37)9-3-6-16-45-28(43)26(41)24(39)20(35)11-14-32/h17-20,23,25,27-28,31-32,34-35,38-43H,1-16H2,(H,29,36)(H,30,37)/b26-24+.

What are the key properties of N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide has a molecular weight of 656.72 g/mol, XLogP of -2.50, 28 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-oxo-5-[5-[(E)-1,2,3,4,6-pentahydroxyhex-2-enoxy]pentanoylamino]hexyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide is sourced from PubChem (CID 175634620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).