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76122-98-0 molecular structure
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1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide

ChemBase ID: 132064
Molecular Formular: C22H30N4O3
Molecular Mass: 398.4986
Monoisotopic Mass: 398.23179084
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C1CCCN1C(=O)C(CCCCN)N
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)Nc1cc(OC)c2c(c1)cccc2)N
InChI:
InChI=1S/C22H30N4O3/c1-29-20-14-16(13-15-7-2-3-8-17(15)20)25-21(27)19-10-6-12-26(19)22(28)18(24)9-4-5-11-23/h2-3,7-8,13-14,18-19H,4-6,9-12,23-24H2,1H3,(H,25,27)
InChIKey:
IGXPCCSAEJUZSY-UHFFFAOYSA-N

Cite this record

CBID:132064 http://www.chembase.cn/molecule-132064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
Synonyms
Lys-Pro 4-methoxy-β-naphthylamide dihydrochloride
CAS Number
76122-98-0
PubChem SID
162226341
PubChem CID
4015530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L2386 external link Add to cart Please log in.
Data Source Data ID
PubChem 4015530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.870352  H Acceptors
H Donor LogD (pH = 5.5) -4.2200613 
LogD (pH = 7.4) -2.1161118  Log P 1.291642 
Molar Refractivity 113.9867 cm3 Polarizability 45.34138 Å3
Polar Surface Area 110.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-40 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H351 expand Show data source
GHS Precautionary statements
P261-P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L2386 external link
Substrates
Substrate for dipeptidyl-peptidase II

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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