2-{2-[2-(2-{2-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}acetamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanoic acid

• ChemBase ID: 129899
• Molecular Formular: C33H54N12O15
• Molecular Mass: 858.85326
• Monoisotopic Mass: 858.38315909
• SMILES: CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)CO)CCC(=O)N)CO)NC(=O)C(NC(=O)C1CCC(=O)N1)C
• InChI: InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)
• InChIKey: LIFNDDBLJFPEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}acetamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanoic acid
• IUPAC Traditional name: thymulin
• Synonyms: Thymulin

Database IDs

• CAS Number: 63958-90-7
• PubChem SID: 162224185
• PubChem CID: 4277323; 3085284
• Wikipedia Title: Thymulin

CALCULATED PROPERTIES

• Acid pKa: 3.2392402
• H Acceptors: 16
• H Donor: 15
• LogD (pH = 5.5): -13.418476
• LogD (pH = 7.4): -13.417266
• Log P: -13.416854
• Molar Refractivity: 198.349 cm^3
• Polarizability: 78.10856 Å^3
• Polar Surface Area: 451.86 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false