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63958-90-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:129899 http://www.chembase.cn/molecule-129899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
63958-90-7
PubChem SID
162224185
PubChem CID
3085284
4277323
Wikipedia Title
Thymulin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 cm3 Polarizability 78.10856 Å3
Polar Surface Area 451.86 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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