(2S)-4-methyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-N-propylpentanamide

• ChemBase ID: 203268
• Molecular Formular: C28H46N4O5S
• Molecular Mass: 550.75364
• Monoisotopic Mass: 550.31889159
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)NCCC)CC(C)C)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(CC)C)NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C28H46N4O5S/c1-7-15-29-27(34)24(18-19(3)4)30-26(33)22-13-16-32(17-14-22)28(35)25(21(6)8-2)31-38(36,37)23-11-9-20(5)10-12-23/h9-12,19,21-22,24-25,31H,7-8,13-18H2,1-6H3,(H,29,34)(H,30,33)/t21?,24-,25-/m0/s1
• InChIKey: RDDCJYNXXOZXFG-MHKYCTGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259178
• PubChem CID: 16400638

CALCULATED PROPERTIES

• Acid pKa: 10.361213
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4223547
• LogD (pH = 7.4): 3.42194
• Log P: 3.4223607
• Molar Refractivity: 149.2889 cm^3
• Polarizability: 58.962093 Å^3
• Polar Surface Area: 124.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds