N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide

• ChemBase ID: 313149
• Molecular Formular: C35H49F2N7O4
• Molecular Mass: 669.8048664
• Monoisotopic Mass: 669.38140952
• SMILES: C1CC(CC1)(NC(=O)[C@@H](NC(=O)C(NC(=O)C(C)C)(CC)CC)CCCNC(=N)N)C(=O)NC(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: CCC(C(=O)N[C@H](C(=O)NC1(CCCC1)C(=O)NC(c1ccc(cc1)F)c1ccc(cc1)F)CCCNC(=N)N)(NC(=O)C(C)C)CC
• InChI: InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/t27-/m0/s1
• InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide
• Synonyms: HMTase Inhibitor IX; MM-102

Database IDs

• CAS Number: 1417329-24-8

CALCULATED PROPERTIES

• Acid pKa: 11.656739
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): 1.7878155
• LogD (pH = 7.4): 1.7993463
• Log P: 3.588628
• Molar Refractivity: 188.9306 cm^3
• Polarizability: 68.77066 Å^3
• Polar Surface Area: 178.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histone Methyltransferase

Product Information

• Salt Data: Free Base