(2S)-N-[2-(3-fluorophenyl)ethyl]-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: 212354
• Molecular Formular: C32H31FN4O3
• Molecular Mass: 538.6119432
• Monoisotopic Mass: 538.23801909
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2cc(F)ccc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H31FN4O3/c1-18(2)27(31(39)34-15-14-19-8-7-9-20(33)16-19)36-30(38)26-17-24-21-10-5-6-13-25(21)35-28(24)29-22-11-3-4-12-23(22)32(40)37(26)29/h3-13,16,18,26-27,29,35H,14-15,17H2,1-2H3,(H,34,39)(H,36,38)/t26-,27-,29?/m0/s1
• InChIKey: LOWBBHHVRSCECA-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-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: 164268264
• PubChem CID: 16404410

CALCULATED PROPERTIES

• Acid pKa: 11.898003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4788427
• LogD (pH = 7.4): 4.478831
• Log P: 4.4788427
• Molar Refractivity: 150.4666 cm^3
• Polarizability: 58.403027 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers, Diastereomers
• Classification: Derivatives & analogs of Natural Compounds