ethyl 3-[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]benzoate

• ChemBase ID: 217148
• Molecular Formular: C30H23N3O5
• Molecular Mass: 505.52072
• Monoisotopic Mass: 505.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1cc(C(=O)OCC)ccc1)C)ccn4)cccc3
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C30H23N3O5/c1-3-37-30(36)18-7-6-8-19(15-18)32-28(34)17(2)38-20-11-12-25-24(16-20)22-13-14-31-26-21-9-4-5-10-23(21)29(35)33(25)27(22)26/h4-17H,3H2,1-2H3,(H,32,34)
• InChIKey: DRHTVPKCCGBYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[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]benzoate
• IUPAC Traditional name: ethyl 3-[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]benzoate

Database IDs

• PubChem SID: 164273058
• PubChem CID: 16407264

CALCULATED PROPERTIES

• Acid pKa: 12.474121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7878556
• LogD (pH = 7.4): 4.7906504
• Log P: 4.79069
• Molar Refractivity: 142.0552 cm^3
• Polarizability: 57.533356 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds