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154208-08-9 molecular structure
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2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

ChemBase ID: 131049
Molecular Formular: C43H64N14O9
Molecular Mass: 921.05666
Monoisotopic Mass: 920.4980697
SMILES and InChIs

SMILES:
CC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCCNC(=N)N)N
Canonical SMILES:
NC(=N)NCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccccc1)C)Cc1ccccc1)C)N
InChI:
InChI=1S/C43H64N14O9/c1-25(52-36(60)29(44)16-9-19-49-42(45)46)35(59)51-24-34(58)54-31(22-27-12-5-3-6-13-27)37(61)53-26(2)40(64)57-21-11-18-33(57)39(63)56-32(23-28-14-7-4-8-15-28)38(62)55-30(41(65)66)17-10-20-50-43(47)48/h3-8,12-15,25-26,29-33H,9-11,16-24,44H2,1-2H3,(H,51,59)(H,52,60)(H,53,61)(H,54,58)(H,55,62)(H,56,63)(H,65,66)(H4,45,46,49)(H4,47,48,50)
InChIKey:
JQMDOEIINUOUGD-UHFFFAOYSA-N

Cite this record

CBID:131049 http://www.chembase.cn/molecule-131049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
IUPAC Traditional name
2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Synonyms
[des-Pro3, Ala2,6]-Bradykinin
CAS Number
154208-08-9
MDL Number
MFCD00236888
PubChem SID
24891704
162225327
PubChem CID
4447508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B4791 external link Add to cart Please log in.
Data Source Data ID
PubChem 4447508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3942506  H Acceptors 16 
H Donor 14  LogD (pH = 5.5) -9.4002905 
LogD (pH = 7.4) -7.71378  Log P -5.240572 
Molar Refractivity 260.8639 cm3 Polarizability 92.97635 Å3
Polar Surface Area 382.03 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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, ~70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B4791 external link
Amino Acid Sequence
Arg-Ala-Gly-Phe-Ala-Pro-Phe-Arg

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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