N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide

C25H42N2O9 — CID 58402367

About N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide

N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide (PubChem CID 58402367) has the molecular formula C25H42N2O9 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide
• PubChem CID: 58402367
• Molecular Formula: C25H42N2O9
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)CCC(O)COCC(CC)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C
• InChI: InChI=1S/C25H42N2O9/c1-5-19(28)9-10-20(29)13-34-16-25(8-4,17-35-14-21(30)11-26-23(32)6-2)18-36-15-22(31)12-27-24(33)7-3/h5-7,20-22,29-31H,1-3,8-18H2,4H3,(H,26,32)(H,27,33)
• InChIKey: CMUOJPYDXWOHAN-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide?

The IUPAC name of N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide (CID 58402367) is N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide is C=CC(=O)CCC(O)COCC(CC)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C.

What is the InChIKey of N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide?

The InChIKey is CMUOJPYDXWOHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O9/c1-5-19(28)9-10-20(29)13-34-16-25(8-4,17-35-14-21(30)11-26-23(32)6-2)18-36-15-22(31)12-27-24(33)7-3/h5-7,20-22,29-31H,1-3,8-18H2,4H3,(H,26,32)(H,27,33).

What are the key properties of N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide?

N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide has a molecular weight of 514.62 g/mol, XLogP of -0.34, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide is sourced from PubChem (CID 58402367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).