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

• ChemBase ID: 202359
• 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)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[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/c1-15(2)14-20(27-36(34,35)18-6-4-16(3)5-7-18)23(31)28-12-10-17(11-13-28)22(30)26-19(24(32)33)8-9-21(25)29/h4-7,15,17,19-20,27H,8-14H2,1-3H3,(H2,25,29)(H,26,30)(H,32,33)/t19-,20-/m0/s1
• InChIKey: CLGFQGYWDMYUQP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258269
• PubChem CID: 16400112

CALCULATED PROPERTIES

• Acid pKa: 3.6866648
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.1776006
• LogD (pH = 7.4): -2.6770918
• Log P: 0.6341396
• Molar Refractivity: 132.3134 cm^3
• Polarizability: 52.222355 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds