(2S)-2-amino-N-[(1R)-1-{[(2S)-2-[(2S)-2-amino-3-(4-fluorophenyl)propanamido]-3-phenylpropanoyl]carbamoyl}ethyl]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 127480
• Molecular Formular: C30H34FN5O5
• Molecular Mass: 563.6198632
• Monoisotopic Mass: 563.25439743
• SMILES: Fc1ccc(cc1)C[C@H](N)C(=O)N[C@H](C(=O)NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1ccccc1)C)N
• InChI: InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t18-,24+,25+,26+/m1/s1
• InChIKey: HESSKXOHGGYIFY-JTQLPTLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(1R)-1-{[(2S)-2-[(2S)-2-amino-3-(4-fluorophenyl)propanamido]-3-phenylpropanoyl]carbamoyl}ethyl]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(1R)-1-{[(2S)-2-[(2S)-2-amino-3-(4-fluorophenyl)propanamido]-3-phenylpropanoyl]carbamoyl}ethyl]-3-(4-hydroxyphenyl)propanamide
• Synonyms: Frakefamide

Database IDs

• CAS Number: 188196-22-7
• PubChem SID: 162221799
• PubChem CID: 5493563
• Chemspider ID: 4591495
• Wikipedia Title: Frakefamide

CALCULATED PROPERTIES

• Acid pKa: 9.510761
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.3443441
• LogD (pH = 7.4): 0.996909
• Log P: 1.8194216
• Molar Refractivity: 150.3881 cm^3
• Polarizability: 58.654716 Å^3
• Polar Surface Area: 176.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false