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63147-94-4 molecular structure
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2-{[1-(6-amino-2-{2-[2-(4-aminophenyl)acetamido]-3-hydroxybutanamido}hexanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

ChemBase ID: 155478
Molecular Formular: C29H47N9O7
Molecular Mass: 633.73958
Monoisotopic Mass: 633.35984489
SMILES and InChIs

SMILES:
CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)Cc1ccc(cc1)N)O
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C(C(O)C)NC(=O)Cc1ccc(cc1)N
InChI:
InChI=1S/C29H47N9O7/c1-17(39)24(37-23(40)16-18-9-11-19(31)12-10-18)26(42)35-20(6-2-3-13-30)27(43)38-15-5-8-22(38)25(41)36-21(28(44)45)7-4-14-34-29(32)33/h9-12,17,20-22,24,39H,2-8,13-16,30-31H2,1H3,(H,35,42)(H,36,41)(H,37,40)(H,44,45)(H4,32,33,34)
InChIKey:
LWGJHKZQCNVQPO-UHFFFAOYSA-N

Cite this record

CBID:155478 http://www.chembase.cn/molecule-155478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(6-amino-2-{2-[2-(4-aminophenyl)acetamido]-3-hydroxybutanamido}hexanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
IUPAC Traditional name
2-{[1-(6-amino-2-{2-[2-(4-aminophenyl)acetamido]-3-hydroxybutanamido}hexanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
Synonyms
p-Aminophenylacetyl-Thr-Lys-Pro-Arg
4-Aminophenylacetyl-Tuftsin
CAS Number
63147-94-4
MDL Number
MFCD00133732
PubChem SID
162249616
24900355
PubChem CID
4085765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T6153 external link Add to cart Please log in.
Data Source Data ID
PubChem 4085765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3685453  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) -7.4549346 
LogD (pH = 7.4) -7.0122714  Log P -4.545876 
Molar Refractivity 175.6452 cm3 Polarizability 63.744877 Å3
Polar Surface Area 279.08 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ~60% expand Show data source
Empirical Formula (Hill Notation)
C29H47N9O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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