N-butyl-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)propanamide

• ChemBase ID: 217070
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C27H27N3O5/c1-5-6-12-29-26(31)15(2)35-16-7-9-20-19(14-16)17-11-13-28-23-18-8-10-21(33-3)25(34-4)22(18)27(32)30(20)24(17)23/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,31)
• InChIKey: ZHPVTSKZTUDGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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)propanamide
• IUPAC Traditional name: N-butyl-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)propanamide

Database IDs

• PubChem SID: 164272980
• PubChem CID: 16407204

CALCULATED PROPERTIES

• Acid pKa: 15.095939
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4183521
• LogD (pH = 7.4): 3.4213545
• Log P: 3.421393
• Molar Refractivity: 130.5229 cm^3
• Polarizability: 54.083206 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds