1,4-dimethyl 2-[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)propanamido]benzene-1,4-dicarboxylate

• ChemBase ID: 217445
• Molecular Formular: C31H23N3O7
• Molecular Mass: 549.53022
• Monoisotopic Mass: 549.15360009
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1c(C(=O)OC)ccc(C(=O)OC)c1)C)ccn4)cccc3
• Canonical SMILES: COC(=O)c1ccc(cc1NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C)C(=O)OC
• InChI: InChI=1S/C31H23N3O7/c1-16(28(35)33-24-14-17(30(37)39-2)8-10-22(24)31(38)40-3)41-18-9-11-25-23(15-18)20-12-13-32-26-19-6-4-5-7-21(19)29(36)34(25)27(20)26/h4-16H,1-3H3,(H,33,35)
• InChIKey: APYQDMVPWIGFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[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)propanamido]benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-[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)propanamido]benzene-1,4-dicarboxylate

Database IDs

• PubChem SID: 164273355
• PubChem CID: 16407479

CALCULATED PROPERTIES

• Acid pKa: 11.33677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.084524
• LogD (pH = 7.4): 5.087275
• Log P: 5.087359
• Molar Refractivity: 149.3319 cm^3
• Polarizability: 60.077827 Å^3
• Polar Surface Area: 125.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds