(2S)-N-[(2R,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

• ChemBase ID: 70524
• Molecular Formular: C37H48N4O5
• Molecular Mass: 628.80082
• Monoisotopic Mass: 628.36247066
• SMILES: C(=O)([C@H](C(C)C)N1C(=O)NCCC1)N[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(cccc1C)C)O
• Canonical SMILES: O=C(N[C@H]([C@H](C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31+,32+,34+/m1/s1
• InChIKey: KJHKTHWMRKYKJE-AZWAZIRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2R,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• IUPAC Traditional name: (2S)-N-[(2R,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• Synonyms: (S)-N-((2R,4S,5S)-5-(2-(2,6-Dimethylphenoxy)acetamido)-4-hydroxy-1,6-diphenyl-hexn-2-yl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide

Database IDs

• CAS Number: 192725-17-0
• PubChem SID: 162036239
• PubChem CID: 52987589

CALCULATED PROPERTIES

• Acid pKa: 13.3924265
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 4.687642
• LogD (pH = 7.4): 4.6876416
• Log P: 4.687642
• Molar Refractivity: 179.3637 cm^3
• Polarizability: 69.683624 Å^3
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%