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MFCD00080099 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanamido]pentanedioic acid

ChemBase ID: 133723
Molecular Formular: C35H67N17O11
Molecular Mass: 902.01378
Monoisotopic Mass: 901.52059605
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C)CCCNC(=N)N)CO)CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
InChI:
InChI=1S/C35H67N17O11/c1-18(26(56)51-23(32(62)63)11-12-25(54)55)47-28(58)21(9-5-15-45-34(40)41)50-31(61)24(17-53)52-30(60)22(10-6-16-46-35(42)43)49-29(59)20(8-2-3-13-36)48-27(57)19(37)7-4-14-44-33(38)39/h18-24,53H,2-17,36-37H2,1H3,(H,47,58)(H,48,57)(H,49,59)(H,50,61)(H,51,56)(H,52,60)(H,54,55)(H,62,63)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKey:
BVKSYBQAXBWINI-LQDRYOBXSA-N

Cite this record

CBID:133723 http://www.chembase.cn/molecule-133723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanamido]pentanedioic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanamido]pentanedioic acid
Synonyms
Arg-Lys-Arg-Ser-Arg-Ala-Glu
MDL Number
MFCD00080099
PubChem SID
162228000
PubChem CID
57358765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A6833 external link Add to cart Please log in.
Data Source Data ID
PubChem 57358765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0103164  H Acceptors 22 
H Donor 20  LogD (pH = 5.5) -18.997404 
LogD (pH = 7.4) -16.88206  Log P -11.801992 
Molar Refractivity 254.2054 cm3 Polarizability 86.61855 Å3
Polar Surface Area 507.17 Å2 Rotatable Bonds 33 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Apperance
lyophilized powder 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
Gene Information
human ... PRKG1(5592) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A6833 external link
Amino Acid Sequence
Arg-Lys-Arg-Ser-Arg-Ala-Glu
Substrates
Substrate for cGMP-dependent protein kinase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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