2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid

• ChemBase ID: 130947
• Molecular Formular: C32H54N6O6
• Molecular Mass: 618.80776
• Monoisotopic Mass: 618.41048348
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)C(CC)C)C(C)C)N
• InChI: InChI=1S/C32H54N6O6/c1-7-21(6)27(38-30(41)26(20(4)5)37-28(39)23(34)15-11-12-16-33)31(42)35-24(17-19(2)3)29(40)36-25(32(43)44)18-22-13-9-8-10-14-22/h8-10,13-14,19-21,23-27H,7,11-12,15-18,33-34H2,1-6H3,(H,35,42)(H,36,40)(H,37,39)(H,38,41)(H,43,44)
• InChIKey: YQRGAHAXSPQKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylbutanamido]-3-methylpentanamido}-4-methylpentanamido)-3-phenylpropanoic acid
• Synonyms: Lys-Val-Ile-Leu-Phe; Hydra Peptide Fragment 7-11

Database IDs

• CAS Number: 103404-59-7
• MDL Number: MFCD00081023
• PubChem SID: 162225225
• PubChem CID: 3472790

CALCULATED PROPERTIES

• Acid pKa: 3.5196767
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -2.483242
• LogD (pH = 7.4): -0.7959496
• Log P: -0.0668035
• Molar Refractivity: 167.8839 cm^3
• Polarizability: 66.636696 Å^3
• Polar Surface Area: 205.74 Å^2
• Rotatable Bonds: 20
• 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