N-(3-hydroxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide

• ChemBase ID: 218762
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)NCCCO)C)ccn4)cccc3
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C28H27N3O4/c1-16(2)15-21-23(35-17(3)27(33)30-12-6-14-32)10-9-22-24(21)20-11-13-29-25-18-7-4-5-8-19(18)28(34)31(22)26(20)25/h4-5,7-11,13,17,32H,1,6,12,14-15H2,2-3H3,(H,30,33)
• InChIKey: FDVTZSQTVRECTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide

Database IDs

• PubChem SID: 164274672
• PubChem CID: 16408710

CALCULATED PROPERTIES

• Acid pKa: 15.058934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1217754
• LogD (pH = 7.4): 3.1245902
• Log P: 3.1246262
• Molar Refractivity: 133.4499 cm^3
• Polarizability: 54.983646 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds