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107133-36-8 molecular structure
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2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate

ChemBase ID: 179707
Molecular Formular: C21H39N3O5
Molecular Mass: 413.55146
Monoisotopic Mass: 413.28897136
SMILES and InChIs

SMILES:
N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)[O-])C(=O)[C@@H](N[C@H](C(=O)O)CCC)C.[NH3+]C(C)(C)C
Canonical SMILES:
CC([NH3+])(C)C.CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C
InChI:
InChI=1S/C17H28N2O5.C4H11N/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24;1-4(2,3)5/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24);5H2,1-3H3/t10-,11-,12-,13-,14-;/m0./s1
InChIKey:
DVMWWBTZWITWOX-BABXMESMSA-N

Cite this record

CBID:179707 http://www.chembase.cn/molecule-179707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
IUPAC Traditional name
2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
Synonyms
Coversil
Electan
Procaptan
Perindopril tert-Butylamine salt
CAS Number
107133-36-8
PubChem SID
164235617
PubChem CID
17571789

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17571789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.076256  H Acceptors
H Donor LogD (pH = 5.5) -2.2150965 
LogD (pH = 7.4) -3.8784485  Log P -0.8543393 
Molar Refractivity 97.0122 cm3 Polarizability 34.313084 Å3
Polar Surface Area 109.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
ACE inhibitor expand Show data source
Salt Data
tert-Butylamine expand Show data source
Application(s)
Antihypertensive agent expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • ACE Inhibitors: Current Use and Future Prospects, (Ed. Schachter, M.), Martin Dunitz, 1995, (book)
  • • McClellan, K.J. et al., Drugs, 1999, 58, 297-302
  • • Hurst, M. et al., Drugs, 2001, 61, 867-896, (rev)
  • • Matheson, A.J. et al., Drugs, 2001, 61, 1211-1229, (rev)
  • • Vincent, M. et al., Tet. Lett., 1982, 23, 1677, (synth)
  • • Laubie, M. et al., J. Cardiovasc. Pharmacol., 1984, 6, 1076, (pharmacol)
  • • Unger, T. et al., J. Cardiovasc. Pharmacol., 1986, 8, 276; 346, (pharmacol)
  • • Reid, J.L. et al., Clin. Exp. Hypertens., Part A, 1987, 9, 361, (rev)
  • • Macfadyen, R.J. et al., Drugs, Suppl. 1, 1990, 39, 49, (rev, Perindopril)
  • • Todd, P.A. et al., Drugs, 1991, 42, 90, (rev)
  • • Scalbert, E. et al., J. Cardiovasc. Pharmacol., 1991, 18, S25, (rev, perindopril)
  • • Pascard, C. et al., J. Med. Chem., 1991, 34, 663, (synth, cryst struct, sar)
  • • Reid, J.L. et al., S. Afr. Med. J., Suppl., 1991, 1, (rev)
  • • Am. J. Med., Suppl. 4B, 1992, 92, 39S; 69S; 79S; 84S; 91S; 95S; 98S; 102S, (rev)
  • • Atkinson, J., Cardiovasc. Drug Rev., 1992, 10, 446, (rev, perindopril)
  • • Vincent, M. et al., Drug Des. Discovery, 1992, 9, 11, (synth, isomers, activity)
  • • Bouchet, J.P. et al., Magn. Reson. Chem., 1992, 30, 1186, (pmr, cmr, conformn)
  • • Bnner, G. et al., Arzneim.-Forsch., 1993, 43, 852, (clin trials)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 382
  • • Lerebours, G. et al., Can. J. Cardiol., 1994, 10, 3D, (rev)
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PATENTS

PATENTS

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INTERNET

INTERNET

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