methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 202682
• Molecular Formular: C26H39N3O6S
• Molecular Mass: 521.66936
• Monoisotopic Mass: 521.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H39N3O6S/c1-5-19(3)23(27-36(33,34)22-8-6-18(2)7-9-22)25(31)29-14-10-20(11-15-29)24(30)28-16-12-21(13-17-28)26(32)35-4/h6-9,19-21,23,27H,5,10-17H2,1-4H3/t19?,23-/m0/s1
• InChIKey: OAWCVDIHMTVSBA-BVHINDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164258592
• PubChem CID: 16400296

CALCULATED PROPERTIES

• Acid pKa: 10.364305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.268111
• LogD (pH = 7.4): 2.2677023
• Log P: 2.2681198
• Molar Refractivity: 137.093 cm^3
• Polarizability: 54.13985 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds