3-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylpentanamido)propanamido]propanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanamido)-3-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

• ChemBase ID: 104071
• Molecular Formular: C85H149N31O24
• Molecular Mass: 1989.28586
• Monoisotopic Mass: 1988.1391748
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)C)C(C)C)CC(C)C)C(CC)C)CC(=O)O)Cc1nc[nH]c1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C(O)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)N)C)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)C)C
• InChI: InChI=1S/C85H149N31O24/c1-17-40(8)61(87)77(134)103-44(12)67(124)101-43(11)66(123)98-35-58(119)107-51(24-21-29-96-84(90)91)73(130)116-65(48(16)117)78(135)99-36-59(120)106-50(23-20-28-95-83(88)89)71(128)108-52(25-22-30-97-85(92)93)72(129)109-53(26-27-57(86)118)70(127)102-46(14)69(126)114-63(41(9)18-2)80(137)112-55(32-49-34-94-37-100-49)74(131)110-56(33-60(121)122)76(133)115-64(42(10)19-3)81(138)111-54(31-38(4)5)75(132)113-62(39(6)7)79(136)104-45(13)68(125)105-47(15)82(139)140/h34,37-48,50-56,61-65,117H,17-33,35-36,87H2,1-16H3,(H2,86,118)(H,94,100)(H,98,123)(H,99,135)(H,101,124)(H,102,127)(H,103,134)(H,104,136)(H,105,125)(H,106,120)(H,107,119)(H,108,128)(H,109,129)(H,110,131)(H,111,138)(H,112,137)(H,113,132)(H,114,126)(H,115,133)(H,116,130)(H,121,122)(H,139,140)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)
• InChIKey: HXPQOINZWQQAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylpentanamido)propanamido]propanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanamido)-3-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylpentanamido)propanamido]propanamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanamido)-3-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid
• Synonyms: PKI-tide; PROTEIN KINASE INHIBITOR, cAMP-Dependent

Database IDs

• CAS Number: 126370-52-3
• PubChem SID: 162090922
• PubChem CID: 44134915

CALCULATED PROPERTIES

• Acid pKa: 3.0576465
• H Acceptors: 35
• H Donor: 33
• LogD (pH = 5.5): -19.863588
• LogD (pH = 7.4): -17.442852
• Log P: -14.587432
• Molar Refractivity: 528.2056 cm^3
• Polarizability: 194.14597 Å^3
• Polar Surface Area: 902.12 Å^2
• Rotatable Bonds: 66
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02154517

(PKI-tide) H2N-Ile-Ala-Ala-Gly-Arg-Thr- Gly-Arg-Arg-Gln-Ala-lle-His- Asp-Ile-Leu-Val-Ala-Ala-OH