N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide

C31H50N2O12 — CID 58402342

About N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide

N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide (PubChem CID 58402342) has the molecular formula C31H50N2O12 and a molecular weight of 642.74 g/mol. Its IUPAC name is N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide
• PubChem CID: 58402342
• Molecular Formula: C31H50N2O12
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.34
• IUPAC Name: N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide
• SMILES: C=CC(=O)CCC(O)COCC(COCC(O)CCC(=O)C=C)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C
• InChI: InChI=1S/C31H50N2O12/c1-5-23(34)9-11-25(36)15-42-19-31(20-43-16-26(37)12-10-24(35)6-2,21-44-17-27(38)13-32-29(40)7-3)22-45-18-28(39)14-33-30(41)8-4/h5-8,25-28,36-39H,1-4,9-22H2,(H,32,40)(H,33,41)
• InChIKey: XDGKIVZHPJNPFQ-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide (CID 58402342) is N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide.

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

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

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

The InChIKey is XDGKIVZHPJNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O12/c1-5-23(34)9-11-25(36)15-42-19-31(20-43-16-26(37)12-10-24(35)6-2,21-44-17-27(38)13-32-29(40)7-3)22-45-18-28(39)14-33-30(41)8-4/h5-8,25-28,36-39H,1-4,9-22H2,(H,32,40)(H,33,41).

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

N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide has a molecular weight of 642.74 g/mol, XLogP of -0.84, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 58402342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).