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107015-83-8 molecular structure
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6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid

ChemBase ID: 153493
Molecular Formular: C89H135N25O25
Molecular Mass: 1955.1767
Monoisotopic Mass: 1954.00609495
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CC(=O)N)CO)C(C)C)CC(=O)O)CCC(=O)O)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)N)Cc1[nH]cnc1)Cc1[nH]cnc1)CCC(=O)N
InChI:
InChI=1S/C89H135N25O25/c1-45(2)32-58(106-75(124)54(24-16-18-30-90)103-76(125)55(26-28-66(92)116)104-80(129)61(35-52-39-95-43-98-52)108-81(130)62(36-53-40-96-44-99-53)111-86(135)71(94)46(3)4)83(132)114-73(48(7)8)88(137)112-60(34-51-22-14-11-15-23-51)79(128)107-59(33-50-20-12-10-13-21-50)78(127)100-49(9)74(123)102-56(27-29-69(119)120)77(126)110-64(38-70(121)122)84(133)113-72(47(5)6)87(136)97-41-68(118)101-65(42-115)85(134)109-63(37-67(93)117)82(131)105-57(89(138)139)25-17-19-31-91/h10-15,20-23,39-40,43-49,54-65,71-73,115H,16-19,24-38,41-42,90-91,94H2,1-9H3,(H2,92,116)(H2,93,117)(H,95,98)(H,96,99)(H,97,136)(H,100,127)(H,101,118)(H,102,123)(H,103,125)(H,104,129)(H,105,131)(H,106,124)(H,107,128)(H,108,130)(H,109,134)(H,110,126)(H,111,135)(H,112,137)(H,113,133)(H,114,132)(H,119,120)(H,121,122)(H,138,139)
InChIKey:
WOMPQPMHRDDZMP-UHFFFAOYSA-N

Cite this record

CBID:153493 http://www.chembase.cn/molecule-153493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid
IUPAC Traditional name
6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(3H-imidazol-4-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid
Synonyms
Amyloid β-Protein Fragment 12-28
CAS Number
107015-83-8
MDL Number
MFCD00133075
PubChem SID
24890728
162247632
PubChem CID
16133002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16133002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9753282  H Acceptors 30 
H Donor 27  LogD (pH = 5.5) -16.80826 
LogD (pH = 7.4) -15.926453  Log P -15.974318 
Molar Refractivity 491.2477 cm3 Polarizability 192.64418 Å3
Polar Surface Area 819.33 Å2 Rotatable Bonds 65 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Gene Information
human ... APP(351) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C89H135N25O25 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8677 external link
Amino Acid Sequence
Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys
Sigma Aldrich - A3180 external link
Amino Acid Sequence
Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys
Biochem/physiol Actions
Impairs post-training memory in mice upon injection into limbic system structures.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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