(2S)-N-[(2-chloro-6-fluorophenyl)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}propanamide

• ChemBase ID: 214455
• Molecular Formular: C29H24ClFN4O3
• Molecular Mass: 530.9772632
• Monoisotopic Mass: 530.15209655
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2F)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C29H24ClFN4O3/c1-15(27(36)32-14-20-21(30)10-6-11-22(20)31)33-28(37)24-13-19-16-7-4-5-12-23(16)34-25(19)26-17-8-2-3-9-18(17)29(38)35(24)26/h2-12,15,24,26,34H,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,24-,26?/m0/s1
• InChIKey: ZCBIOYOGFXHOAY-SJHVFUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chloro-6-fluorophenyl)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}propanamide
• IUPAC Traditional name: (2S)-N-[(2-chloro-6-fluorophenyl)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}propanamide

Database IDs

• PubChem SID: 164270365
• PubChem CID: 16405370

CALCULATED PROPERTIES

• Acid pKa: 11.299938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9067304
• LogD (pH = 7.4): 3.9066827
• Log P: 3.9067311
• Molar Refractivity: 141.5208 cm^3
• Polarizability: 54.76902 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds