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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase ID: 217222
• Molecular Formular: C30H30N4O6
• Molecular Mass: 542.5824
• Monoisotopic Mass: 542.2165347
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCN1C(=O)CCC1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCN1CCCC1=O)C
• InChI: InChI=1S/C30H30N4O6/c1-17(29(36)32-12-5-15-33-14-4-6-24(33)35)40-18-7-9-22-21(16-18)19-11-13-31-26-20-8-10-23(38-2)28(39-3)25(20)30(37)34(22)27(19)26/h7-11,13,16-17H,4-6,12,14-15H2,1-3H3,(H,32,36)
• InChIKey: JMFHYWGGMMGBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC Traditional name: 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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164273132
• PubChem CID: 16407320

CALCULATED PROPERTIES

• Acid pKa: 15.008406
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6269543
• LogD (pH = 7.4): 1.629957
• Log P: 1.6299955
• Molar Refractivity: 146.7003 cm^3
• Polarizability: 60.064873 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds