(2S)-2-(cyclohexa-1,4-dien-1-yl)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase ID: 202867
• Molecular Formular: C26H35N3O6S
• Molecular Mass: 517.6376
• Monoisotopic Mass: 517.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C2=CCC=CC2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C1=CCC=CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H35N3O6S/c1-17(2)22(28-36(34,35)21-11-9-18(3)10-12-21)25(31)29-15-13-20(14-16-29)24(30)27-23(26(32)33)19-7-5-4-6-8-19/h4-5,8-12,17,20,22-23,28H,6-7,13-16H2,1-3H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: GKANPDAWSXHDRY-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(cyclohexa-1,4-dien-1-yl)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetic acid
• IUPAC Traditional name: (S)-cyclohexa-1,4-dien-1-yl({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetic acid

Database IDs

• PubChem SID: 164258777
• PubChem CID: 16400405

CALCULATED PROPERTIES

• Acid pKa: 3.8047836
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.79792386
• LogD (pH = 7.4): -0.7650708
• Log P: 2.4955459
• Molar Refractivity: 137.9088 cm^3
• Polarizability: 53.40063 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds