(2S)-N-[(4-fluorophenyl)methyl]-4-(methylsulfanyl)-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: 215219
• Molecular Formular: C31H29FN4O3S
• Molecular Mass: 556.6503632
• Monoisotopic Mass: 556.19444003
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H29FN4O3S/c1-40-15-14-25(29(37)33-17-18-10-12-19(32)13-11-18)35-30(38)26-16-23-20-6-4-5-9-24(20)34-27(23)28-21-7-2-3-8-22(21)31(39)36(26)28/h2-13,25-26,28,34H,14-17H2,1H3,(H,33,37)(H,35,38)/t25-,26-,28?/m0/s1
• InChIKey: ADBKURPRMMIONT-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-fluorophenyl)methyl]-4-(methylsulfanyl)-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-[(4-fluorophenyl)methyl]-4-(methylsulfanyl)-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: 164271129
• PubChem CID: 16405841

CALCULATED PROPERTIES

• Acid pKa: 11.861633
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9541147
• LogD (pH = 7.4): 3.9541016
• Log P: 3.954115
• Molar Refractivity: 153.8047 cm^3
• Polarizability: 59.621742 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