(2S)-1-{1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 213865
• Molecular Formular: C26H35N3O6S
• Molecular Mass: 517.6376
• Monoisotopic Mass: 517.22465686
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N3[C@H](C(=O)O)CCC3)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H35N3O6S/c1-25(2,3)35-24(34)29-17-36-16-20(29)21(30)27-14-11-26(12-15-27,18-8-5-4-6-9-18)23(33)28-13-7-10-19(28)22(31)32/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H,31,32)/t19-,20+/m0/s1
• InChIKey: YXTBHKSPYVCYMW-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164269775
• PubChem CID: 16405220

CALCULATED PROPERTIES

• Acid pKa: 3.8544755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5363363
• LogD (pH = 7.4): -1.0505762
• Log P: 2.1859405
• Molar Refractivity: 135.3992 cm^3
• Polarizability: 52.942963 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds