5-carbamimidamido-2-[5-carbamimidamido-2-(2-{2-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanamido]-3-hydroxybutanamido}-4-methylpentanamido)pentanamido]pentanoic acid

• ChemBase ID: 131960
• Molecular Formular: C34H68N16O8
• Molecular Mass: 829.00612
• Monoisotopic Mass: 828.54060322
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)C(O)C)CCCNC(=N)N)N
• InChI: InChI=1S/C34H68N16O8/c1-18(2)17-24(29(55)47-21(10-6-14-43-32(37)38)27(53)48-23(31(57)58)12-8-16-45-34(41)42)49-30(56)25(19(3)51)50-28(54)22(11-7-15-44-33(39)40)46-26(52)20(36)9-4-5-13-35/h18-25,51H,4-17,35-36H2,1-3H3,(H,46,52)(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,57,58)(H4,37,38,43)(H4,39,40,44)(H4,41,42,45)
• InChIKey: QUJRRXNRGVULBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[5-carbamimidamido-2-(2-{2-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanamido]-3-hydroxybutanamido}-4-methylpentanamido)pentanamido]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[5-carbamimidamido-2-(2-{2-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanamido]-3-hydroxybutanamido}-4-methylpentanamido)pentanamido]pentanoic acid
• Synonyms: Lys-Arg-Thr-Leu-Arg-Arg trifluoroacetate salt

Database IDs

• CAS Number: 121284-21-7
• MDL Number: MFCD00214414
• PubChem SID: 24896531; 162226237
• PubChem CID: 4177958

CALCULATED PROPERTIES

• Acid pKa: 3.467425
• H Acceptors: 19
• H Donor: 18
• LogD (pH = 5.5): -17.47744
• LogD (pH = 7.4): -15.358497
• Log P: -7.5487537
• Molar Refractivity: 244.21 cm^3
• Polarizability: 82.84552 Å^3
• Polar Surface Area: 440.77 Å^2
• Rotatable Bonds: 30
• 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: ≥97% (HPLC)
• Compostion: Peptide content, ~60%; Peptide content, ≥60%

DETAILS

Sigma Aldrich - L9905

Biochem/physiol Actions
Protein kinase C substrate derived from EGF receptor

Sigma Aldrich - L7897

Biochem/physiol Actions
Protein kinase C substrate derived from EGF receptor