2-({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-(3-phenylpropyl)propanamide

• ChemBase ID: 217047
• Molecular Formular: C30H25N3O3
• Molecular Mass: 475.5378
• Monoisotopic Mass: 475.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCc1ccccc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCCc1ccccc1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H25N3O3/c1-19(29(34)32-16-7-10-20-8-3-2-4-9-20)36-21-13-14-26-25(18-21)23-15-17-31-27-22-11-5-6-12-24(22)30(35)33(26)28(23)27/h2-6,8-9,11-15,17-19H,7,10,16H2,1H3,(H,32,34)
• InChIKey: PIHNWVVJBDGPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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-(3-phenylpropyl)propanamide
• IUPAC Traditional name: 2-({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-(3-phenylpropyl)propanamide

Database IDs

• PubChem SID: 164272957
• PubChem CID: 16407184

CALCULATED PROPERTIES

• Acid pKa: 15.1527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.867705
• LogD (pH = 7.4): 4.8705034
• Log P: 4.870539
• Molar Refractivity: 137.6915 cm^3
• Polarizability: 56.89603 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds