6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid

• ChemBase ID: 131862
• Molecular Formular: C56H103N17O16
• Molecular Mass: 1270.52132
• Monoisotopic Mass: 1269.7768703
• SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCCN1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1)CC(C)C)CO)CCCNC(=N)N)CC(C)C)CO)C)C
• InChI: InChI=1S/C56H103N17O16/c1-28(2)24-38(68-46(79)34-18-14-22-61-34)49(82)70-40(26-74)51(84)66-36(19-15-23-62-56(59)60)48(81)73-43(33(9)76)54(87)69-39(25-29(3)4)50(83)71-41(27-75)52(85)72-42(30(5)6)53(86)64-31(7)44(77)63-32(8)45(78)65-35(16-10-12-20-57)47(80)67-37(55(88)89)17-11-13-21-58/h28-43,61,74-76H,10-27,57-58H2,1-9H3,(H,63,77)(H,64,86)(H,65,78)(H,66,84)(H,67,80)(H,68,79)(H,69,87)(H,70,82)(H,71,83)(H,72,85)(H,73,81)(H,88,89)(H4,59,60,62)
• InChIKey: AATOURFPKKEISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid
• Synonyms: Pro-Leu-Ser-Arg-Thr-Leu-Ser-Val-Ala-Ala-Lys-Lys

Database IDs

• CAS Number: 105802-84-4
• MDL Number: MFCD00076725
• PubChem SID: 162226139; 24898619
• PubChem CID: 3277749

CALCULATED PROPERTIES

• Acid pKa: 3.6853237
• H Acceptors: 22
• H Donor: 21
• LogD (pH = 5.5): -17.372728
• LogD (pH = 7.4): -15.431024
• Log P: -8.40879
• Molar Refractivity: 331.7786 cm^3
• Polarizability: 126.80184 Å^3
• Polar Surface Area: 544.06 Å^2
• Rotatable Bonds: 43
• 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, ≥70%

DETAILS

Sigma Aldrich - P5307

Substrates
Protein kinase C substrate