(2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

• ChemBase ID: 214147
• Molecular Formular: C33H33FN4O3
• Molecular Mass: 552.6385232
• Monoisotopic Mass: 552.25366916
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2c(F)cccc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCCc1ccccc1F)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H33FN4O3/c1-19(2)17-27(31(39)35-16-15-20-9-3-7-13-25(20)34)37-32(40)28-18-24-21-10-6-8-14-26(21)36-29(24)30-22-11-4-5-12-23(22)33(41)38(28)30/h3-14,19,27-28,30,36H,15-18H2,1-2H3,(H,35,39)(H,37,40)/t27-,28-,30?/m0/s1
• InChIKey: SYOGVZLNQPINRT-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-{[(11S)-9-oxo-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-heptaen-11-yl]formamido}pentanamide
• IUPAC Traditional name: (2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-{[(11S)-9-oxo-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-heptaen-11-yl]formamido}pentanamide

Database IDs

• PubChem SID: 164270057
• PubChem CID: 16405286

CALCULATED PROPERTIES

• Acid pKa: 11.965322
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8454576
• LogD (pH = 7.4): 4.8454475
• Log P: 4.845458
• Molar Refractivity: 155.1446 cm^3
• Polarizability: 60.244297 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds