2-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 189466
• Molecular Formular: C26H28N4O6
• Molecular Mass: 492.52372
• Monoisotopic Mass: 492.20088464
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCC(=O)NC(C(=O)O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N4O6/c31-23(29-21(25(33)34)13-18-14-27-20-10-5-4-9-19(18)20)15-28-24(32)22-11-6-12-30(22)26(35)36-16-17-7-2-1-3-8-17/h1-5,7-10,14,21-22,27H,6,11-13,15-16H2,(H,28,32)(H,29,31)(H,33,34)
• InChIKey: DTTZIOJYDSISDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164245376
• PubChem CID: 3779182

CALCULATED PROPERTIES

• Acid pKa: 3.8059165
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.27336994
• LogD (pH = 7.4): -1.2898065
• Log P: 1.9698513
• Molar Refractivity: 129.6728 cm^3
• Polarizability: 51.342285 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Conformers
• Classification: Derivatives & analogs of Natural Compounds