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127637-03-0 molecular structure
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4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid

ChemBase ID: 133497
Molecular Formular: C70H99N25O17
Molecular Mass: 1562.69236
Monoisotopic Mass: 1561.76507683
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(CCCCN)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1[nH]cnc1)CO)Cc1[nH]cnc1)Cc1[nH]cnc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCCN)N)Cc1ccccc1)Cc1[nH]cnc1)CCC(=O)O
InChI:
InChI=1S/C70H99N25O17/c71-20-6-4-11-46(73)59(101)90-50(23-39-9-2-1-3-10-39)63(105)92-51(25-41-29-76-35-82-41)65(107)89-49(18-19-58(99)100)62(104)88-48(12-5-7-21-72)61(103)91-53(27-43-31-78-37-84-43)66(108)93-54(28-44-32-79-38-85-44)67(109)95-56(34-96)68(110)94-52(26-42-30-77-36-83-42)64(106)87-47(13-8-22-80-70(74)75)60(102)81-33-57(98)86-55(69(111)112)24-40-14-16-45(97)17-15-40/h1-3,9-10,14-17,29-32,35-38,46-56,96-97H,4-8,11-13,18-28,33-34,71-73H2,(H,76,82)(H,77,83)(H,78,84)(H,79,85)(H,81,102)(H,86,98)(H,87,106)(H,88,104)(H,89,107)(H,90,101)(H,91,103)(H,92,105)(H,93,108)(H,94,110)(H,95,109)(H,99,100)(H,111,112)(H4,74,75,80)
InChIKey:
JQZXHRXVJFXBKA-UHFFFAOYSA-N

Cite this record

CBID:133497 http://www.chembase.cn/molecule-133497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid
IUPAC Traditional name
4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanamido}butanoic acid
Synonyms
Lys-Phe-His-Glu-Lys-His-His-Ser-His-Arg-Gly-Tyr
Histatin 8
CAS Number
127637-03-0
MDL Number
MFCD00214315
PubChem SID
162227774
24896477
PubChem CID
16133040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L7404 external link Add to cart Please log in.
Data Source Data ID
PubChem 16133040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9975135  H Acceptors 27 
H Donor 25  LogD (pH = 5.5) -20.17223 
LogD (pH = 7.4) -16.930935  Log P -13.930966 
Molar Refractivity 408.1248 cm3 Polarizability 153.87334 Å3
Polar Surface Area 689.84 Å2 Rotatable Bonds 51 
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
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L7404 external link
Biochem/physiol Actions
Hemagglutination inhibiting peptide originally isolated from human parotid saliva

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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