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112283-16-6 molecular structure
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(2S)-5-carbamimidamido-N-(4-nitrophenyl)-2-{2-[3-(phenylformamido)propanamido]acetamido}pentanamide; acetic acid

ChemBase ID: 155853
Molecular Formular: C26H34N8O8
Molecular Mass: 586.59696
Monoisotopic Mass: 586.24996009
SMILES and InChIs

SMILES:
CC(=O)O.c1ccc(cc1)C(=O)NCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)CCNC(=O)c1ccccc1.CC(=O)O
InChI:
InChI=1S/C24H30N8O6.C2H4O2/c25-24(26)28-13-4-7-19(23(36)30-17-8-10-18(11-9-17)32(37)38)31-21(34)15-29-20(33)12-14-27-22(35)16-5-2-1-3-6-16;1-2(3)4/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,27,35)(H,29,33)(H,30,36)(H,31,34)(H4,25,26,28);1H3,(H,3,4)/t19-;/m0./s1
InChIKey:
LNYCMHUMNWBNSM-FYZYNONXSA-N

Cite this record

CBID:155853 http://www.chembase.cn/molecule-155853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-carbamimidamido-N-(4-nitrophenyl)-2-{2-[3-(phenylformamido)propanamido]acetamido}pentanamide; acetic acid
IUPAC Traditional name
(2S)-5-carbamimidamido-N-(4-nitrophenyl)-2-{2-[3-(phenylformamido)propanamido]acetamido}pentanamide; acetic acid
Synonyms
N-Benzoyl-β-Ala-Gly-Arg-4-nitroanilide acetate
N-Benzoyl-β-alanyl-glycyl-L-arginine-4-nitroanilide acetate
Pefachrome® uPA
CAS Number
112283-16-6
MDL Number
MFCD01940690
PubChem SID
24887222
162249991
PubChem CID
16218534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
77713 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.50442  H Acceptors
H Donor LogD (pH = 5.5) -2.830581 
LogD (pH = 7.4) -2.8246522  Log P -0.88744617 
Molar Refractivity 149.9458 cm3 Polarizability 51.63537 Å3
Polar Surface Area 224.12 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
2-8°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H30N8O6 · C2H4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 77713 external link
Application
suitable as substrate for urokinase: chromogenic substrate test for the detection of urokinase in Shigella
Other Notes
Chromogenic substrate test for the detection of urokinase in Shigella1
Packaging
1 piece contains 10 μmol Pefachrome® uPA and 20 mg glycine
Legal Information
Pefachrome is a registered trademark of Pentapharm AG, Basel

REFERENCES

REFERENCES

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PATENTS

PATENTS

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