6-amino-2-[2-(2-amino-3-methylpentanamido)-3-phenylpropanamido]-N-(4-nitrophenyl)hexanamide

• ChemBase ID: 153453
• Molecular Formular: C27H38N6O5
• Molecular Mass: 526.62782
• Monoisotopic Mass: 526.29036835
• SMILES: CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: NCCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C(C(CC)C)N)Cc1ccccc1
• InChI: InChI=1S/C27H38N6O5/c1-3-18(2)24(29)27(36)32-23(17-19-9-5-4-6-10-19)26(35)31-22(11-7-8-16-28)25(34)30-20-12-14-21(15-13-20)33(37)38/h4-6,9-10,12-15,18,22-24H,3,7-8,11,16-17,28-29H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)
• InChIKey: GPVLFJQPHXESFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-amino-3-methylpentanamido)-3-phenylpropanamido]-N-(4-nitrophenyl)hexanamide
• IUPAC Traditional name: 6-amino-2-[2-(2-amino-3-methylpentanamido)-3-phenylpropanamido]-N-(4-nitrophenyl)hexanamide
• Synonyms: D-Ile-Phe-Lys p-nitroanilide

Database IDs

• CAS Number: 76626-41-0
• MDL Number: MFCD00038844
• PubChem SID: 24896096; 162247592
• PubChem CID: 4487133

CALCULATED PROPERTIES

• Acid pKa: 11.939421
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.9840403
• LogD (pH = 7.4): -0.89062345
• Log P: 2.5790265
• Molar Refractivity: 146.2219 cm^3
• Polarizability: 56.089012 Å^3
• Polar Surface Area: 185.16 Å^2
• Rotatable Bonds: 15
• 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: ≥95% (HPLC)
• Compostion: Peptide content, ~70%
• Empirical Formula (Hill Notation): C27H38N6O5

DETAILS

Sigma Aldrich - I6886

Substrates
Specific substrate for human plasmin