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-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase ID: 217363
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCN1C(=O)CCC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCCN1CCCC1=O)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H26N4O4/c1-17(27(34)30-12-5-15-31-14-4-8-24(31)33)36-18-9-10-23-22(16-18)20-11-13-29-25-19-6-2-3-7-21(19)28(35)32(23)26(20)25/h2-3,6-7,9-11,13,16-17H,4-5,8,12,14-15H2,1H3,(H,30,34)
• InChIKey: QXKRKTZLUCYMDB-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-(2-oxopyrrolidin-1-yl)propyl]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-(2-oxopyrrolidin-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164273273
• PubChem CID: 16407419

CALCULATED PROPERTIES

• Acid pKa: 15.03342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9425033
• LogD (pH = 7.4): 1.9453021
• Log P: 1.945338
• Molar Refractivity: 133.7739 cm^3
• Polarizability: 55.052803 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds