(11S)-9-oxo-N-(4-phenylbutan-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 212565
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC(CCc2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-18(15-16-19-9-3-2-4-10-19)30-28(33)25-17-23-20-11-7-8-14-24(20)31-26(23)27-21-12-5-6-13-22(21)29(34)32(25)27/h2-14,18,25,27,31H,15-17H2,1H3,(H,30,33)/t18?,25-,27?/m0/s1
• InChIKey: SOWNFUYKOJOTFG-DYDBGPTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-9-oxo-N-(4-phenylbutan-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-9-oxo-N-(4-phenylbutan-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164268475
• PubChem CID: 16404535

CALCULATED PROPERTIES

• Acid pKa: 14.09686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.846308
• LogD (pH = 7.4): 4.846308
• Log P: 4.846308
• Molar Refractivity: 132.977 cm^3
• Polarizability: 52.060585 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds