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130061-28-8 molecular structure
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(2S)-2-[(3S,5aS,9aS,10aR)-3-methyl-1,4-dioxo-dodecahydropiperazino[1,2-a]indol-2-yl]pentanoic acid

ChemBase ID: 176173
Molecular Formular: C17H26N2O4
Molecular Mass: 322.39934
Monoisotopic Mass: 322.18925732
SMILES and InChIs

SMILES:
C1CC[C@H]2[C@@H](C1)C[C@H]1N2C(=O)[C@@H](N(C1=O)[C@@H](CCC)C(=O)O)C
Canonical SMILES:
CCC[C@H](N1[C@@H](C)C(=O)N2[C@@H](C1=O)C[C@H]1[C@@H]2CCCC1)C(=O)O
InChI:
InChI=1S/C17H26N2O4/c1-3-6-13(17(22)23)18-10(2)15(20)19-12-8-5-4-7-11(12)9-14(19)16(18)21/h10-14H,3-9H2,1-2H3,(H,22,23)/t10-,11-,12-,13-,14+/m0/s1
InChIKey:
GBVXUKWRYVJUFG-HTVCTNPSSA-N

Cite this record

CBID:176173 http://www.chembase.cn/molecule-176173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(3S,5aS,9aS,10aR)-3-methyl-1,4-dioxo-dodecahydropiperazino[1,2-a]indol-2-yl]pentanoic acid
IUPAC Traditional name
(2S)-2-[(3S,5aS,9aS,10aR)-3-methyl-1,4-dioxo-octahydro-3H-piperazino[1,2-a]indol-2-yl]pentanoic acid
Synonyms
(αS,3S,5aS,9aS,10aR)-Decahydro-3-methyl-1,4-dioxo-α-propylpyrazino[1,2-a]indole-2(1H)-acetic Acid
[3S-[2(R*),3α,5aβ,9aβ,10aα]]-Decahydro-3-methyl-1,4-dioxo-α-propylpyrazino[1,2-a]indole-2(1H)-acetic Acid
10aR-Perindoprilat Diketopiperazine
Perindoprilat Lactam B
CAS Number
130061-28-8
PubChem SID
164232083
PubChem CID
59253360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P287575 external link Add to cart
PubChem 59253360 external link
Data Source Data ID Price
TRC
P287575 external link Add to cart Please log in.
Data Source Data ID
PubChem 59253360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.038679  H Acceptors
H Donor LogD (pH = 5.5) 0.24967171 
LogD (pH = 7.4) -1.4144105  Log P 1.7220553 
Molar Refractivity 83.0973 cm3 Polarizability 32.850372 Å3
Polar Surface Area 77.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>182°C (dec.) expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P287575 external link
The active metabolite of Perindopril (P287500) in plasma and urine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hillaert, S., et al.: J. Pharm. Biomed. Anal., 25, 775 (2001)
  • • Ozoemena, K., et al.: Talanta, 62, 681 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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