3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}-N-(2-phenylethyl)propanamide

• ChemBase ID: 227668
• Molecular Formular: C29H26N4O2
• Molecular Mass: 462.54234
• Monoisotopic Mass: 462.20557609
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O)NCCc1ccccc1
• InChI: InChI=1S/C29H26N4O2/c34-26(30-17-14-20-8-2-1-3-9-20)16-19-32-25-13-7-5-10-21(25)22-15-18-33-28(27(22)32)31-24-12-6-4-11-23(24)29(33)35/h1-13H,14-19H2,(H,30,34)
• InChIKey: MPIAELDPFVAIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}-N-(2-phenylethyl)propanamide
• IUPAC Traditional name: 3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}-N-(2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164283578
• PubChem CID: 71754792

CALCULATED PROPERTIES

• Acid pKa: 15.433125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.278307
• LogD (pH = 7.4): 4.2784805
• Log P: 4.2784824
• Molar Refractivity: 138.9979 cm^3
• Polarizability: 52.75163 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds