benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanamido]propanamido]-3-methylpentanoate

• ChemBase ID: 191550
• Molecular Formular: C33H45N3O8
• Molecular Mass: 611.7257
• Monoisotopic Mass: 611.32066542
• SMILES: N(C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1)C)[C@@H](C(=O)OCc1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C33H45N3O8/c1-7-22(2)28(31(40)43-21-25-16-12-9-13-17-25)36-29(38)23(3)34-30(39)26(35-32(41)44-33(4,5)6)18-19-27(37)42-20-24-14-10-8-11-15-24/h8-17,22-23,26,28H,7,18-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t22?,23-,26-,28-/m1/s1
• InChIKey: SWHKDAQINFAIDF-JMWFKSRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanamido]propanamido]-3-methylpentanoate
• IUPAC Traditional name: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanamido]propanamido]-3-methylpentanoate

Database IDs

• PubChem SID: 164247460
• PubChem CID: 16397682

CALCULATED PROPERTIES

• Acid pKa: 11.775959
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.559995
• LogD (pH = 7.4): 4.5599794
• Log P: 4.5599957
• Molar Refractivity: 163.1155 cm^3
• Polarizability: 64.47698 Å^3
• Polar Surface Area: 149.13 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds