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109333-26-8 molecular structure
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2-(2-{2-[2-(2-{2-[(1-{1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl}-4-hydroxypyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid

ChemBase ID: 103765
Molecular Formular: C60H87N19O13
Molecular Mass: 1282.45228
Monoisotopic Mass: 1281.67307394
SMILES and InChIs

SMILES:
NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)O
Canonical SMILES:
OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccccc1)Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CC(CN1C(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)O
InChI:
InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)
InChIKey:
RBIXVHPHNGXTCI-UHFFFAOYSA-N

Cite this record

CBID:103765 http://www.chembase.cn/molecule-103765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{2-[2-(2-{2-[(1-{1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl}-4-hydroxypyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid
IUPAC Traditional name
2-(2-{2-[2-(2-{2-[(1-{1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl}-4-hydroxypyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid
Synonyms
D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Phe-Phe-Arg
[D-Arg0,Hyp3,D-Phe7]-BRADYKININ
CAS Number
109333-26-8
PubChem SID
162102935
PubChem CID
44134584

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 44134584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4846163  H Acceptors 23 
H Donor 20  LogD (pH = 5.5) -14.045126 
LogD (pH = 7.4) -12.358167  Log P -7.4583287 
Molar Refractivity 364.0542 cm3 Polarizability 128.85284 Å3
Polar Surface Area 533.8 Å2 Rotatable Bonds 36 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vavrek, R.J. and Stewart, J.M., Peptides, 6: 161, (1985);
  • • Stewart, J.M. and Vavrek, R.J., Proceedings of the 34th Colloquium Protides of the Biological Fluids
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PATENTS

PATENTS

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INTERNET

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