(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-tetradecanamidohexanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 106609
• Molecular Formular: C42H82N12O8
• Molecular Mass: 883.17608
• Monoisotopic Mass: 882.63785764
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
• Canonical SMILES: NCCCC[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)CCCNC(=N)N)CC(C)C)[C@H](O)C)CCCNC(=N)N)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C42H82N12O8/c1-5-6-7-8-9-10-11-12-13-14-15-23-34(56)50-30(20-16-17-24-43)36(57)51-31(21-18-25-48-41(44)45)37(58)54-35(29(4)55)39(60)53-33(27-28(2)3)38(59)52-32(40(61)62)22-19-26-49-42(46)47/h28-33,35,55H,5-27,43H2,1-4H3,(H,50,56)(H,51,57)(H,52,59)(H,53,60)(H,54,58)(H,61,62)(H4,44,45,48)(H4,46,47,49)/t29-,30+,31+,32+,33+,35+/m1/s1
• InChIKey: UCADRBIEWWELGN-PGMVXXSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-tetradecanamidohexanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-tetradecanamidohexanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• Synonyms: MYRISTOYL-KRTLR-OH; MYRISTOYL-KRTLR-OH INHIBITOR OF PKC

Database IDs

• PubChem SID: 162105596
• PubChem CID: 130496

CALCULATED PROPERTIES

• Acid pKa: 3.4380283
• H Acceptors: 15
• H Donor: 14
• LogD (pH = 5.5): -5.73116
• LogD (pH = 7.4): -5.302167
• Log P: -0.79794115
• Molar Refractivity: 258.1685 cm^3
• Polarizability: 92.898544 Å^3
• Polar Surface Area: 352.85 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03PKS071

INHIBITOR OF PKC