(2S)-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 202859
• Molecular Formular: C27H33N3O6S
• Molecular Mass: 527.63242
• Monoisotopic Mass: 527.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2[C@H](C(=O)O)CCC2)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O6S/c1-19-9-11-22(12-10-19)37(35,36)28-23(18-20-6-3-2-4-7-20)26(32)29-16-13-21(14-17-29)25(31)30-15-5-8-24(30)27(33)34/h2-4,6-7,9-12,21,23-24,28H,5,8,13-18H2,1H3,(H,33,34)/t23-,24-/m0/s1
• InChIKey: GSNXJTQRZMLWRG-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164258769
• PubChem CID: 16400402

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.72246414
• LogD (pH = 7.4): -0.81421304
• Log P: 2.4691148
• Molar Refractivity: 138.3353 cm^3
• Polarizability: 54.26714 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds