N-[3-(dimethylamino)propyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 189724
• Molecular Formular: C25H46N2O3
• Molecular Mass: 422.64434
• Monoisotopic Mass: 422.35084334
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCCN(C)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN(C)C)O
• InChI: InChI=1S/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/b17-15+/t21-,22-,23+/m0/s1
• InChIKey: HYTUDZGQKPADOZ-ZIZQTRSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

Database IDs

• PubChem SID: 164245634
• PubChem CID: 11874067

CALCULATED PROPERTIES

• Acid pKa: 15.9592905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91153306
• LogD (pH = 7.4): 2.3427334
• Log P: 4.235387
• Molar Refractivity: 126.4834 cm^3
• Polarizability: 49.23328 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds