1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 104567
• Molecular Formular: C26H43N7O7
• Molecular Mass: 565.66232
• Monoisotopic Mass: 565.32239675
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)C(C)C)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N1CCCC1C(=O)O)C(O)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C(C)C)N)C
• InChI: InChI=1S/C26H43N7O7/c1-13(2)9-17(23(36)32-21(15(5)34)25(38)33-8-6-7-19(33)26(39)40)30-22(35)18(10-16-11-28-12-29-16)31-24(37)20(27)14(3)4/h11-15,17-21,34H,6-10,27H2,1-5H3,(H,28,29)(H,30,35)(H,31,37)(H,32,36)(H,39,40)
• InChIKey: BYCSDJAWFOZAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: VAL-HIS-LEU-THR-PRO

Database IDs

• CAS Number: 93913-38-3
• PubChem SID: 162091674
• PubChem CID: 22609085

CALCULATED PROPERTIES

• Acid pKa: 3.4139128
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -4.3786774
• LogD (pH = 7.4): -3.6664114
• Log P: -3.6978362
• Molar Refractivity: 143.0037 cm^3
• Polarizability: 56.432297 Å^3
• Polar Surface Area: 219.84 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 90%

DETAILS

MP Biomedicals - 02156435

Purity: 90%
Sickle-cell β-chain hemoglobin amino-terminal petapeptide.