2-oxo-2-phenylethyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-carbamoylbutanamido]-4-methylpentanoate

• ChemBase ID: 183945
• Molecular Formular: C33H44N4O8
• Molecular Mass: 624.72446
• Monoisotopic Mass: 624.31591439
• SMILES: C(=O)(NC(C(=O)NC(C(=O)OCC(=O)c1ccccc1)CC(C)C)CCC(=O)N)C(NC(=O)OCc1ccccc1)C(CC)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NC(C(=O)OCC(=O)c1ccccc1)CC(C)C)CCC(=O)N)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C33H44N4O8/c1-5-22(4)29(37-33(43)45-19-23-12-8-6-9-13-23)31(41)35-25(16-17-28(34)39)30(40)36-26(18-21(2)3)32(42)44-20-27(38)24-14-10-7-11-15-24/h6-15,21-22,25-26,29H,5,16-20H2,1-4H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,43)
• InChIKey: FLGUSIZTJGBZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-carbamoylbutanamido]-4-methylpentanoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-carbamoylbutanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164239855
• PubChem CID: 3667203

CALCULATED PROPERTIES

• Acid pKa: 11.86155
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.3150585
• LogD (pH = 7.4): 3.3150454
• Log P: 3.3150587
• Molar Refractivity: 165.3257 cm^3
• Polarizability: 64.99517 Å^3
• Polar Surface Area: 182.99 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds