(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 126445
• Molecular Formular: C33H40N6O7
• Molecular Mass: 632.7067
• Monoisotopic Mass: 632.29584765
• SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(O)cc1)C)Cc1ccccc1)C)[C@@H](N)Cc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C)Cc1ccccc1)C)N
• InChI: InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20-,26+,27+,28+/m1/s1
• InChIKey: XDRHVZLDLNGKLM-FLVVDCEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamide
• Synonyms: Casokefamide

Database IDs

• CAS Number: 98815-38-4
• PubChem SID: 162220779
• PubChem CID: 5464104
• Chemspider ID: 4576538
• Wikipedia Title: Casokefamide

CALCULATED PROPERTIES

• Acid pKa: 9.212629
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -1.3415059
• LogD (pH = 7.4): 0.32606086
• Log P: 0.6169049
• Molar Refractivity: 169.3279 cm^3
• Polarizability: 65.961296 Å^3
• Polar Surface Area: 225.97 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false