(1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate

• ChemBase ID: 181928
• Molecular Formular: C37H54Cl2N2O5
• Molecular Mass: 677.74106
• Monoisotopic Mass: 676.3409782
• SMILES: [C@H]([C@@H](OC(=O)CCCCCCCCCCCCC)c1ccccc1)(NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)NC(=O)Cc1ccc(cc1)N(CCCl)CCCl)c1ccccc1
• InChI: InChI=1S/C37H54Cl2N2O5/c1-3-5-6-7-8-9-10-11-12-13-17-20-34(43)46-36(31-18-15-14-16-19-31)35(37(44)45-4-2)40-33(42)29-30-21-23-32(24-22-30)41(27-25-38)28-26-39/h14-16,18-19,21-24,35-36H,3-13,17,20,25-29H2,1-2H3,(H,40,42)/t35-,36+/m1/s1
• InChIKey: RZDVVCUECIKDMX-XDSPJLLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate
• IUPAC Traditional name: (1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate

Database IDs

• PubChem SID: 164237838
• PubChem CID: 16395321

CALCULATED PROPERTIES

• Acid pKa: 11.292177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 9.78338
• LogD (pH = 7.4): 9.783398
• Log P: 9.783447
• Molar Refractivity: 187.5118 cm^3
• Polarizability: 73.473694 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds