methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate

• ChemBase ID: 227420
• Molecular Formular: C29H24N4O4
• Molecular Mass: 492.52526
• Monoisotopic Mass: 492.17975527
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C29H24N4O4/c1-37-29(36)18-10-12-19(13-11-18)30-25(34)15-17-32-24-9-5-3-6-20(24)21-14-16-33-27(26(21)32)31-23-8-4-2-7-22(23)28(33)35/h2-13H,14-17H2,1H3,(H,30,34)
• InChIKey: WSIMREMPWSNNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate

Database IDs

• PubChem SID: 164283330
• PubChem CID: 71754548

CALCULATED PROPERTIES

• Acid pKa: 13.364527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.286218
• LogD (pH = 7.4): 4.286391
• Log P: 4.2863936
• Molar Refractivity: 143.214 cm^3
• Polarizability: 53.44973 Å^3
• Polar Surface Area: 93.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds