N-(1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl)-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide

• ChemBase ID: 153528
• Molecular Formular: C28H37FN4O4S
• Molecular Mass: 544.6811832
• Monoisotopic Mass: 544.2519549
• SMILES: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(cc1)F)NC(=O)C(CCSC)NC=O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NCc1ccc(cc1)F)Cc1ccccc1)CC(C)C)NC=O
• InChI: InChI=1S/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-7-5-4-6-8-20)26(35)30-17-21-9-11-22(29)12-10-21/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)
• InChIKey: ABCCPEXHAJFNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl)-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide
• IUPAC Traditional name: N-(1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl)-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide
• Synonyms: N-Formyl-Met-Leu-Phe-p-fluorobenzylamide

Database IDs

• CAS Number: 108321-41-1
• MDL Number: MFCD00058598
• PubChem SID: 162247667; 24894738
• PubChem CID: 3458980

CALCULATED PROPERTIES

• Acid pKa: 11.856986
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.9641716
• LogD (pH = 7.4): 2.9641585
• Log P: 2.964172
• Molar Refractivity: 146.9746 cm^3
• Polarizability: 56.965927 Å^3
• Polar Surface Area: 116.4 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

• Empirical Formula (Hill Notation): C28H37FN4O4S