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80224-16-4 molecular structure
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2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido]-4-methylpentanamido}acetic acid

ChemBase ID: 105276
Molecular Formular: C40H66N14O9
Molecular Mass: 887.04044
Monoisotopic Mass: 886.51371976
SMILES and InChIs

SMILES:
CC(C)CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O
Canonical SMILES:
OCC(C(=O)NC(C(=O)NCC(=O)O)CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N)CCCNC(=N)N)CCCNC(=N)N
InChI:
InChI=1S/C40H66N14O9/c1-21(2)15-25(41)33(58)50-27(11-7-13-46-39(42)43)35(60)51-28(12-8-14-47-40(44)45)36(61)53-30(17-23-18-48-26-10-6-5-9-24(23)26)37(62)54-31(20-55)38(63)52-29(16-22(3)4)34(59)49-19-32(56)57/h5-6,9-10,18,21-22,25,27-31,48,55H,7-8,11-17,19-20,41H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)(H,52,63)(H,53,61)(H,54,62)(H,56,57)(H4,42,43,46)(H4,44,45,47)
InChIKey:
MSFGAYLGJZPYIQ-UHFFFAOYSA-N

Cite this record

CBID:105276 http://www.chembase.cn/molecule-105276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido]-4-methylpentanamido}acetic acid
IUPAC Traditional name
{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido]-4-methylpentanamido}acetic acid
Synonyms
[Trp4]-KEMPTIDE
CAS Number
80224-16-4
PubChem SID
162093334
PubChem CID
4599357

DATA SOURCES

DATA SOURCES

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MP Biomedicals
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Data Source Data ID
PubChem 4599357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.458663  H Acceptors 16 
H Donor 16  LogD (pH = 5.5) -9.502305 
LogD (pH = 7.4) -7.8049994  Log P -5.1227984 
Molar Refractivity 251.2358 cm3 Polarizability 90.53046 Å3
Polar Surface Area 397.74 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159614 external link
Leu-Arg-Arg-Trp-Ser-Leu-Gly
Substrate for cAMP-dependent protein kinase.

REFERENCES

REFERENCES

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  • • Wright, D.E., et al., Proc. Nat. Acad. Sci. USA, 78: 6048 (1981).
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PATENTS

PATENTS

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INTERNET

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