(2S)-2-{[(benzyloxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid; cyclohexanamine

• ChemBase ID: 151560
• Molecular Formular: C33H49N5O7S
• Molecular Mass: 659.83646
• Monoisotopic Mass: 659.33526993
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C.C1CCC(CC1)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCc1ccccc1.NC1CCCCC1
• InChI: InChI=1S/C27H36N4O7S.C6H13N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;7-6-4-2-1-3-5-6/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);6H,1-5,7H2/t21-;/m0./s1
• InChIKey: VDQHDVIYBBISOZ-BOXHHOBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
• Synonyms: Nα-Z-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-L-arginine cyclohexylammonium salt; Z-Arg(Pbf)-OH cyclohexylammonium salt; Nα-Z-Nω-(2,2,4,6,7-五甲基二氢苯丙呋喃-5-磺酰基)-L-精氨酸 环己铵盐; Z-Arg(Pbf)-OH 环己铵盐

Database IDs

• MDL Number: MFCD00237327
• PubChem SID: 24890373; 162245713
• PubChem CID: 16218825

CALCULATED PROPERTIES

• Acid pKa: 3.3368542
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 2.461192
• LogD (pH = 7.4): 1.0871326
• Log P: 2.768004
• Molar Refractivity: 156.7503 cm^3
• Polarizability: 56.82213 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 10
• 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: -20°C

Product Information

• Purity: ≥96.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C27H36N4O7S · C6H13N