(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}butanamide

• ChemBase ID: 214328
• Molecular Formular: C31H28ClFN4O3
• Molecular Mass: 559.0304232
• Monoisotopic Mass: 558.18339668
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2F)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCc1c(F)cccc1Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H28ClFN4O3/c1-16(2)26(30(39)34-15-21-22(32)11-7-12-23(21)33)36-29(38)25-14-20-17-8-5-6-13-24(17)35-27(20)28-18-9-3-4-10-19(18)31(40)37(25)28/h3-13,16,25-26,28,35H,14-15H2,1-2H3,(H,34,39)(H,36,38)/t25-,26-,28?/m0/s1
• InChIKey: NJLPNPCTXLCDHE-QIELNMHASA-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}butanamide
• 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}butanamide

Database IDs

• PubChem SID: 164270238
• PubChem CID: 16405335

CALCULATED PROPERTIES

• Acid pKa: 11.306302
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.7942257
• LogD (pH = 7.4): 4.7941785
• Log P: 4.794226
• Molar Refractivity: 150.5164 cm^3
• Polarizability: 58.44454 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds