(2S)-4-carbamoyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 202324
• Molecular Formular: C24H36N4O7S
• Molecular Mass: 524.63024
• Monoisotopic Mass: 524.23047051
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)N)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H36N4O7S/c1-4-16(3)21(27-36(34,35)18-7-5-15(2)6-8-18)23(31)28-13-11-17(12-14-28)22(30)26-19(24(32)33)9-10-20(25)29/h5-8,16-17,19,21,27H,4,9-14H2,1-3H3,(H2,25,29)(H,26,30)(H,32,33)/t16?,19-,21-/m0/s1
• InChIKey: AMGXRRVWCSBFNI-BPWGJPQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)butanoic acid

Database IDs

• PubChem SID: 164258234
• PubChem CID: 16400093

CALCULATED PROPERTIES

• Acid pKa: 3.6866648
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0996469
• LogD (pH = 7.4): -2.599139
• Log P: 0.71209335
• Molar Refractivity: 132.2364 cm^3
• Polarizability: 52.22235 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds