(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]butanedioic acid

• ChemBase ID: 133084
• Molecular Formular: C52H83N21O28
• Molecular Mass: 1450.33932
• Monoisotopic Mass: 1449.57164112
• SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N)C)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C52H83N21O28/c1-19(63-40(91)21(6-3-9-61-51(56)57)65-41(92)22(7-4-10-62-52(58)59)64-39(90)20(53)5-2-8-60-50(54)55)38(89)66-23(11-31(75)76)42(93)70-28(16-36(85)86)47(98)73-30(18-74)48(99)71-26(14-34(81)82)45(96)68-24(12-32(77)78)43(94)67-25(13-33(79)80)44(95)69-27(15-35(83)84)46(97)72-29(49(100)101)17-37(87)88/h19-30,74H,2-18,53H2,1H3,(H,63,91)(H,64,90)(H,65,92)(H,66,89)(H,67,94)(H,68,96)(H,69,95)(H,70,93)(H,71,99)(H,72,97)(H,73,98)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,100,101)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: NSTKIPFKPLZQKH-UPPQRMANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]butanedioic acid
• Synonyms: Casein Kinase II substrate

Database IDs

• CAS Number: 154444-98-1
• MDL Number: MFCD00672413
• PubChem SID: 162227361
• PubChem CID: 71308631

CALCULATED PROPERTIES

• Acid pKa: 2.5709748
• H Acceptors: 38
• H Donor: 30
• LogD (pH = 5.5): -22.140114
• LogD (pH = 7.4): -25.540926
• Log P: -20.130667
• Molar Refractivity: 354.8376 cm^3
• Polarizability: 126.77645 Å^3
• Polar Surface Area: 850.45 Å^2
• Rotatable Bonds: 50
• 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

Pharmacology Properties

• Gene Information: human ... CSNK2A1(1457), CSNK2A2(1459), CSNK2B(1460)mouse ... CSNK2A1(12995), CSNK2A2(13000), CSNK2B(13001)rat ... CSNK2A1(116549), CSNK2B(81650)

Product Information

• Purity: ≥97% (HPLC)
• Potency: 19 μM Km

DETAILS

Sigma Aldrich - C2460

Amino Acid Sequence
Arg-Arg-Arg-Ala-Asp-Asp-Ser-Asp-Asp-Asp-Asp-Asp
Biochem/physiol Actions
Selective substrate for Casein Kinase II.
Substrates
This peptide cannot be phosphorylated by casein kinase-1.