2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido}propanamido)-3-carboxypropanamido]-3-phenylpropanamido}-3-methylpentanamido)propanamido]-3-hydroxypropanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanamido)butanedioic acid

• ChemBase ID: 134163
• Molecular Formular: C94H148N32O31
• Molecular Mass: 2222.37672
• Monoisotopic Mass: 2221.09882612
• SMILES: CCC(C)C(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)Cc1[nH]cnc1)C(CC)C)C)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)C(O)C)CCCNC(=N)N)CO)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(O)C)N)Cc1ccc(cc1)O)C)CC(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C94H148N32O31/c1-11-42(3)70(124-85(150)58(31-50-19-14-13-15-20-50)117-84(149)61(35-67(135)136)116-74(139)44(5)110-81(146)57(32-51-24-26-53(131)27-25-51)119-90(155)73(49(10)130)126-86(151)69(96)47(8)128)88(153)112-45(6)75(140)122-63(40-127)77(142)107-38-65(133)114-55(22-17-29-105-93(99)100)80(145)125-72(48(9)129)87(152)108-39-66(134)113-54(21-16-28-104-92(97)98)78(143)115-56(23-18-30-106-94(101)102)79(144)118-60(34-64(95)132)82(147)111-46(7)76(141)123-71(43(4)12-2)89(154)120-59(33-52-37-103-41-109-52)83(148)121-62(91(156)157)36-68(137)138/h13-15,19-20,24-27,37,41-49,54-63,69-73,127-131H,11-12,16-18,21-23,28-36,38-40,96H2,1-10H3,(H2,95,132)(H,103,109)(H,107,142)(H,108,152)(H,110,146)(H,111,147)(H,112,153)(H,113,134)(H,114,133)(H,115,143)(H,116,139)(H,117,149)(H,118,144)(H,119,155)(H,120,154)(H,121,148)(H,122,140)(H,123,141)(H,124,150)(H,125,145)(H,126,151)(H,135,136)(H,137,138)(H,156,157)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)
• InChIKey: AXOXZJJMUVSZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido}propanamido)-3-carboxypropanamido]-3-phenylpropanamido}-3-methylpentanamido)propanamido]-3-hydroxypropanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanamido)butanedioic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido}propanamido)-3-carboxypropanamido]-3-phenylpropanamido}-3-methylpentanamido)propanamido]-3-hydroxypropanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-(3H-imidazol-4-yl)propanamido)butanedioic acid
• Synonyms: Protein Kinase Inhibitor from rabbit; 蛋白激酶抑制剂 来源于兔

Database IDs

• CAS Number: 99534-03-9
• MDL Number: MFCD00133989
• PubChem SID: 24898093; 162228440
• PubChem CID: 16133276

CALCULATED PROPERTIES

• Acid pKa: 2.837058
• H Acceptors: 42
• H Donor: 39
• LogD (pH = 5.5): -22.998669
• LogD (pH = 7.4): -20.83174
• Log P: -20.36098
• Molar Refractivity: 575.7709 cm^3
• Polarizability: 212.29056 Å^3
• Polar Surface Area: 1049.44 Å^2
• Rotatable Bonds: 71
• 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: ≥85% (HPLC)
• Compostion: Peptide content, ≥70%

DETAILS

Sigma Aldrich - P0300

Amino Acid Sequence
Thr-Thr-Tyr-Ala-Asp-Phe-Ile-Ala-Ser-Gly-Arg-Thr-Gly-Arg-Arg-Asn-Ala-Ile-His-Asp
Biochem/physiol Actions
cAMP 依赖性蛋白激酶抑制剂
这些蛋白可与 cAMP 依赖性蛋白激酶的催化亚基结合，从而取代调节亚基并抑制磷酸化活性。调节亚基的 cAMP 结合能力得以增强。许多其他蛋白也表现出这种增强能力 (Brostrom, C.O. and Kon, C., Anal. Biochem., 58, 459 [1974])。