(3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid

• ChemBase ID: 103563
• Molecular Formular: C30H49N9O9
• Molecular Mass: 679.76496
• Monoisotopic Mass: 679.36532419
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(O)cc1)C(C)C)CC(=O)O)CCCCN)[C@@H](N)CCCN=C(N)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
• InChI: InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
• InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• IUPAC Traditional name: thymopentin
• Synonyms: Thymopoietin, Fragment 32-36; Arg-Lys-Asp-Val-Tyr; THYMOPOIETIN PENTAPEPTIDE

Database IDs

• CAS Number: 69558-55-0
• PubChem SID: 162090982
• PubChem CID: 451417

CALCULATED PROPERTIES

• Acid pKa: 3.2044666
• H Acceptors: 14
• H Donor: 11
• LogD (pH = 5.5): -8.337362
• LogD (pH = 7.4): -6.6536655
• Log P: -6.297667
• Molar Refractivity: 171.763 cm^3
• Polarizability: 67.26136 Å^3
• Polar Surface Area: 327.67 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

REFERENCES

• Golstein, G., et al., Science, 204: 1309, (1979).