2-({16,17-dimethoxy-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)-N-(2-phenylethyl)propanamide

• ChemBase ID: 217136
• Molecular Formular: C31H27N3O5
• Molecular Mass: 521.56318
• Monoisotopic Mass: 521.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C31H27N3O5/c1-18(30(35)33-15-13-19-7-5-4-6-8-19)39-20-9-11-24-23(17-20)21-14-16-32-27-22-10-12-25(37-2)29(38-3)26(22)31(36)34(24)28(21)27/h4-12,14,16-18H,13,15H2,1-3H3,(H,33,35)
• InChIKey: NBWIHEJJZSNGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-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)-N-(2-phenylethyl)propanamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-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)-N-(2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164273046
• PubChem CID: 16407256

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.1075873
• LogD (pH = 7.4): 4.11059
• Log P: 4.110628
• Molar Refractivity: 146.0169 cm^3
• Polarizability: 60.016094 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.075436
• H Acceptors: 6
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds