ethyl 2-(2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanamido)acetate

• ChemBase ID: 182661
• Molecular Formular: C34H53N5O11
• Molecular Mass: 707.81152
• Monoisotopic Mass: 707.37415754
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)NCC(=O)OCC)CC(C)C)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: CCOC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C34H53N5O11/c1-11-47-27(41)19-36-29(43)24(16-20(2)3)38-26(40)18-35-28(42)21(4)37-30(44)25(39-31(45)49-33(5,6)7)17-22-12-14-23(15-13-22)48-32(46)50-34(8,9)10/h12-15,20-21,24-25H,11,16-19H2,1-10H3,(H,35,42)(H,36,43)(H,37,44)(H,38,40)(H,39,45)/t21-,24?,25?/m0/s1
• InChIKey: GUCQNCIRWXJSOI-ANYOXOOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanamido)acetate
• IUPAC Traditional name: ethyl 2-(2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-4-methylpentanamido)acetate

Database IDs

• PubChem SID: 164238571
• PubChem CID: 16395499

CALCULATED PROPERTIES

• Acid pKa: 11.651096
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 2.3234317
• LogD (pH = 7.4): 2.3234103
• Log P: 2.323432
• Molar Refractivity: 179.944 cm^3
• Polarizability: 71.0145 Å^3
• Polar Surface Area: 216.56 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds