(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-3-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: 213858
• Molecular Formular: C32H30ClFN4O3
• Molecular Mass: 573.0570032
• Monoisotopic Mass: 572.19904674
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2F)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1c(F)cccc1Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H30ClFN4O3/c1-3-17(2)27(31(40)35-16-22-23(33)12-8-13-24(22)34)37-30(39)26-15-21-18-9-6-7-14-25(18)36-28(21)29-19-10-4-5-11-20(19)32(41)38(26)29/h4-14,17,26-27,29,36H,3,15-16H2,1-2H3,(H,35,40)(H,37,39)/t17?,26-,27-,29?/m0/s1
• InChIKey: JZWONINSHPXZHV-RCVDJFEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-3-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-chloro-6-fluorophenyl)methyl]-3-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: 164269768
• PubChem CID: 16405219

CALCULATED PROPERTIES

• Acid pKa: 11.344325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.2387943
• LogD (pH = 7.4): 5.2387514
• Log P: 5.238795
• Molar Refractivity: 155.1174 cm^3
• Polarizability: 60.283043 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds