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108736-10-3 molecular structure
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(2R)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl]-4-phenylbutanoic acid

ChemBase ID: 177356
Molecular Formular: C21H26N2O4
Molecular Mass: 370.44214
Monoisotopic Mass: 370.18925732
SMILES and InChIs

SMILES:
N12[C@@H](C[C@H]3[C@@H]2CCC3)C(=O)N([C@H](C1=O)C)[C@H](CCc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@H](N1C(=O)[C@@H]2C[C@H]3[C@@H](N2C(=O)[C@@H]1C)CCC3)CCc1ccccc1
InChI:
InChI=1S/C21H26N2O4/c1-13-19(24)23-16-9-5-8-15(16)12-18(23)20(25)22(13)17(21(26)27)11-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-18H,5,8-12H2,1H3,(H,26,27)/t13-,15-,16-,17+,18-/m0/s1
InChIKey:
DZRWPCCIYKIPJW-FUJDEKNSSA-N

Cite this record

CBID:177356 http://www.chembase.cn/molecule-177356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl]-4-phenylbutanoic acid
IUPAC Traditional name
(2R)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl]-4-phenylbutanoic acid
Synonyms
(αS,3S,5aS,8aS,9aS)-Decahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)-2H-Cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-2-acetic Acid
[3S-[2(R*),3α,5aβ,8aβ,9aβ]]-Decahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-2-acetic Acid
Ramipril Diketopiperazine Acid
Ramiprilat Diketopiperazine
CAS Number
108736-10-3
PubChem SID
164233266
PubChem CID
29986823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R111030 external link Add to cart
PubChem 29986823 external link
Data Source Data ID Price
TRC
R111030 external link Add to cart Please log in.
Data Source Data ID
PubChem 29986823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.004958  H Acceptors
H Donor LogD (pH = 5.5) 0.9065686 
LogD (pH = 7.4) -0.74492854  Log P 2.4112906 
Molar Refractivity 98.5913 cm3 Polarizability 38.72183 Å3
Polar Surface Area 77.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R111030 external link
A metabolite of Ramipril (R111000).

REFERENCES

REFERENCES

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  • • Tabata, S., et al.: J. Biopharm. Sci., 1, 235 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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