4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-({[(carbamoylmethyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate

• ChemBase ID: 180749
• Molecular Formular: C26H39N5O9
• Molecular Mass: 565.61596
• Monoisotopic Mass: 565.27477785
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NCC(=O)N)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(NCC(=O)N)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39N5O9/c1-15(21(34)29-14-20(33)28-13-19(27)32)30-22(35)18(31-23(36)39-25(2,3)4)12-16-8-10-17(11-9-16)38-24(37)40-26(5,6)7/h8-11,15,18H,12-14H2,1-7H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t15-,18?/m0/s1
• InChIKey: KKEZFONZDDYLBA-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-({[(carbamoylmethyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-2-{[(1S)-1-[(carbamoylmethylcarbamoyl)methylcarbamoyl]ethyl]carbamoyl}ethyl}phenyl tert-butyl carbonate

Database IDs

• PubChem SID: 164236659
• PubChem CID: 16395041

CALCULATED PROPERTIES

• Acid pKa: 11.743849
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.2961959
• LogD (pH = 7.4): 0.29617867
• Log P: 0.2961961
• Molar Refractivity: 141.2775 cm^3
• Polarizability: 55.52778 Å^3
• Polar Surface Area: 204.25 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds