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

• ChemBase ID: 189286
• Molecular Formular: C27H46N2O4
• Molecular Mass: 462.66514
• Monoisotopic Mass: 462.34575796
• SMILES: N1(C(=O)CCC1)CCCNC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCCC1=O)O
• InChI: InChI=1S/C27H46N2O4/c1-2-3-6-11-23(30)17-15-22-16-18-25(31)24(22)12-7-4-5-8-13-26(32)28-19-10-21-29-20-9-14-27(29)33/h15,17,22-24,30H,2-14,16,18-21H2,1H3,(H,28,32)/b17-15+/t22-,23+,24+/m0/s1
• InChIKey: JMEHZSOEVHJROO-SRZSLSAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245196
• PubChem CID: 16397291

CALCULATED PROPERTIES

• Acid pKa: 15.747033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6892822
• LogD (pH = 7.4): 3.689284
• Log P: 3.689284
• Molar Refractivity: 133.6499 cm^3
• Polarizability: 51.86791 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds