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100930-06-1 molecular structure
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(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide

ChemBase ID: 133842
Molecular Formular: C33H41N5O5S
Molecular Mass: 619.77414
Monoisotopic Mass: 619.28284044
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N
Canonical SMILES:
CSCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N)C
InChI:
InChI=1S/C33H41N5O5S/c1-21(35-32(41)28-14-9-16-38(28)33(42)26(34)18-22-10-5-4-6-11-22)30(39)37-27(15-17-44-3)31(40)36-24-19-23-12-7-8-13-25(23)29(20-24)43-2/h4-8,10-13,19-21,26-28H,9,14-18,34H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t21-,26-,27-,28-/m0/s1
InChIKey:
VMGQTSCJNUWNOJ-FYYOVZQQSA-N

Cite this record

CBID:133842 http://www.chembase.cn/molecule-133842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide
IUPAC Traditional name
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide
Synonyms
Phe-Pro-Ala-Met 4-methoxy-β-naphthylamide
CAS Number
100930-06-1
MDL Number
MFCD00083795
PubChem SID
162228119
PubChem CID
71308724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7146 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.068263  H Acceptors
H Donor LogD (pH = 5.5) 0.51370263 
LogD (pH = 7.4) 2.1815937  Log P 2.6582594 
Molar Refractivity 172.977 cm3 Polarizability 68.088936 Å3
Polar Surface Area 142.86 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7146 external link
Substrates
Substrate for cathepsin B.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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