(2S)-N-[2-(3-fluorophenyl)ethyl]-4-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: 214635
• Molecular Formular: C33H33FN4O3
• Molecular Mass: 552.6385232
• Monoisotopic Mass: 552.25366916
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2cc(F)ccc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C33H33FN4O3/c1-19(2)16-27(31(39)35-15-14-20-8-7-9-21(34)17-20)37-32(40)28-18-25-22-10-5-6-13-26(22)36-29(25)30-23-11-3-4-12-24(23)33(41)38(28)30/h3-13,17,19,27-28,30,36H,14-16,18H2,1-2H3,(H,35,39)(H,37,40)/t27-,28-,30?/m0/s1
• InChIKey: BLVJRVFZASSPHT-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3-fluorophenyl)ethyl]-4-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-(3-fluorophenyl)ethyl]-4-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: 164270545
• PubChem CID: 16405406

CALCULATED PROPERTIES

• Acid pKa: 11.965232
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8454576
• LogD (pH = 7.4): 4.8454475
• Log P: 4.845458
• Molar Refractivity: 155.1446 cm^3
• Polarizability: 60.24439 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