pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoate

• ChemBase ID: 139841
• Molecular Formular: C40H39F5N4O7S
• Molecular Mass: 814.817276
• Monoisotopic Mass: 814.24596171
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H39F5N4O7S/c1-19-20(2)36(21(3)26-17-40(4,5)56-34(19)26)57(52,53)49-38(46)47-16-10-15-28(37(50)55-35-32(44)30(42)29(41)31(43)33(35)45)48-39(51)54-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,48,51)(H3,46,47,49)/t28-/m0/s1
• InChIKey: SKUZYOYASRPHMO-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoate
• Synonyms: N-α-Fmoc-NG-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-L-arginine pentafluorophenyl ester; Fmoc-Arg(Pbf)-OPfp; N-α-Fmoc-NG-2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰基)-L-精氨酸五氟苯酯

Database IDs

• CAS Number: 200132-16-7
• MDL Number: MFCD00237040
• PubChem SID: 162234089
• PubChem CID: 45382189

CALCULATED PROPERTIES

• Acid pKa: 10.247289
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 8.184444
• LogD (pH = 7.4): 8.310651
• Log P: 8.313079
• Molar Refractivity: 210.7788 cm^3
• Polarizability: 77.175476 Å^3
• Polar Surface Area: 155.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C40H39N4F5O7S