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13434-13-4 molecular structure
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(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

ChemBase ID: 3914
Molecular Formular: C19H35N3O5
Molecular Mass: 385.4983
Monoisotopic Mass: 385.25767124
SMILES and InChIs

SMILES:
C(C(=O)NO)[C@H](C(=O)N[C@@H](C(C)C)C(=O)N1[C@@H](CCC1)CO)CCCCC
Canonical SMILES:
CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO
InChI:
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKey:
XJLATMLVMSFZBN-VYDXJSESSA-N

Cite this record

CBID:3914 http://www.chembase.cn/molecule-3914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
IUPAC Traditional name
actinonin
Synonyms
Actinonin
2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide
(2R)-N4-Hydroxy-N1-[(1S)-1-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentyl-butanediamide
Actinonine
3-[[1-[[2-(Hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamoyl]octanohydroxamic Acid
Actinonin
CONA 57
Ro 06-1467
(-)-Actinonin
CAS Number
13434-13-4
PubChem SID
46505294
160967349
PubChem CID
443600
CHEMBL
308333
Chemspider ID
391756
DrugBank ID
DB04310
Wikipedia Title
Actinonin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
A192000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.899384  H Acceptors
H Donor LogD (pH = 5.5) 0.879329 
LogD (pH = 7.4) 0.8660266  Log P 0.8795019 
Molar Refractivity 101.5144 cm3 Polarizability 39.930626 Å3
Polar Surface Area 118.97 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
Log P 1.33  LOG S -2.1 
Solubility (Water) 3.03e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
137-139°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank - DB04310 external link
Drug information: experimental
Toronto Research Chemicals - A192000 external link
(-)-Actinonin is a bioactive peptide and antibiotic that is a potent inhibitor of aminopeptidase M and leucine aminopeptidase. Actinonin has observed to be an inhibitor of peptide deformylase, meprin A, and thermolysin. Actinonin also inhibits tumor cell

REFERENCES

REFERENCES

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  • • Umezawa, H., et al.: J. Antibiot., 38, 1629 (1985)
  • • Escobar-Alvarez, S., et al.: J. Mol. Biol., 387, 1211 (1985)
  • • Berg, A., et al.: Biochem., 48, 1584 (1985)
  • • Kuehlmann, U., et al.: Life Sci., 84, 1 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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