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124168-73-6 molecular structure
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4-amino-N-{2-[(2S)-2-{[(1R)-1-{[(1R)-1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}benzamide

ChemBase ID: 132452
Molecular Formular: C23H34N6O6
Molecular Mass: 490.55266
Monoisotopic Mass: 490.25398284
SMILES and InChIs

SMILES:
C[C@H](C(=O)NO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(cc1)N
Canonical SMILES:
ONC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(cc1)N)CC(C)C)C
InChI:
InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18+/m1/s1
InChIKey:
WWHUHFFMOPIVKB-OLMNPRSZSA-N

Cite this record

CBID:132452 http://www.chembase.cn/molecule-132452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-{2-[(2S)-2-{[(1R)-1-{[(1R)-1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}benzamide
IUPAC Traditional name
4-amino-N-{2-[(2S)-2-{[(1R)-1-{[(1R)-1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}benzamide
Synonyms
FN-439
4-Aminobenzoyl-Gly-Pro-D-Leu-D-Ala hydroxamic acid
CAS Number
124168-73-6
MDL Number
MFCD00237459
PubChem SID
162226729
24890847
PubChem CID
16218906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A4336 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.725173  H Acceptors
H Donor LogD (pH = 5.5) -1.1988887 
LogD (pH = 7.4) -1.2162862  Log P -1.1962861 
Molar Refractivity 127.6598 cm3 Polarizability 48.637962 Å3
Polar Surface Area 182.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 mg/mL 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
-20°C expand Show data source
Gene Information
human ... COL1A1(1277), MMP1 (includes EG:4312)(4312)mouse ... COL1A1(12842), MMP1 (includes EG:4312)(83995)rat ... COL1A1(29393), MMP1 (includes EG:4312)(300339) expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A4336 external link
Amino Acid Sequence
Abz-Gly-Pro-Leu-Ala-HA
Biochem/physiol Actions
Collagenase Inhibitor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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