N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

• ChemBase ID: 128813
• Molecular Formular: C22H42N4O8S2
• Molecular Mass: 554.72088
• Monoisotopic Mass: 554.24440632
• SMILES: O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO
• Canonical SMILES: OCC(C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C
• InChI: InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
• InChIKey: DJWYOLJPSHDSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
• IUPAC Traditional name: pantethine
• Synonyms: Bis-pantethine; Co-enzyme pantethine; Pantethine

Database IDs

• CAS Number: 16816-67-4
• PubChem SID: 162223117
• PubChem CID: 4677
• ATC CODE: A11HA32
• Chemspider ID: 4515
• Unique Ingredient Identifier: 7K81IL792L
• Wikipedia Title: Pantethine

CALCULATED PROPERTIES

• Acid pKa: 12.383449
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -3.379129
• LogD (pH = 7.4): -3.3791335
• Log P: -3.379129
• Molar Refractivity: 139.8344 cm^3
• Polarizability: 54.91873 Å^3
• Polar Surface Area: 197.32 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false