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100900-14-9 molecular structure
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formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate

ChemBase ID: 153321
Molecular Formular: C32H41N5O8
Molecular Mass: 623.69664
Monoisotopic Mass: 623.2955133
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.C(=O)O
Canonical SMILES:
NCCCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C.OC=O
InChI:
InChI=1S/C31H39N5O6.CH2O2/c1-20(33-28(37)21(2)34-31(40)42-19-22-11-5-4-6-12-22)29(38)36-26(15-9-10-16-32)30(39)35-24-17-23-13-7-8-14-25(23)27(18-24)41-3;2-1-3/h4-8,11-14,17-18,20-21,26H,9-10,15-16,19,32H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38);1H,(H,2,3)/t20-,21-,26-;/m0./s1
InChIKey:
OOHZIMRNGYBZOF-ZBYJWECDSA-N

Cite this record

CBID:153321 http://www.chembase.cn/molecule-153321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
IUPAC Traditional name
formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
Synonyms
Z-Ala-Ala-Lys 4-methoxy-β-naphthylamide formate salt
CAS Number
100900-14-9
MDL Number
MFCD00037727
PubChem SID
162247460
PubChem CID
71311639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C2147 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.016468  H Acceptors
H Donor LogD (pH = 5.5) -0.3788956 
LogD (pH = 7.4) 0.041583  Log P 2.6450682 
Molar Refractivity 159.275 cm3 Polarizability 62.765377 Å3
Polar Surface Area 160.88 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 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
Storage Temperature
-20°C expand Show data source
Linear Formula
C31H39N5O6 · HCOOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C2147 external link
Substrates
Substrate for plasmin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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