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83915-83-7 molecular structure
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(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate

ChemBase ID: 813541
Molecular Formular: C21H35N3O7
Molecular Mass: 441.5185
Monoisotopic Mass: 441.24750048
SMILES and InChIs

SMILES:
O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O.O
InChI:
InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
InChIKey:
CZRQXSDBMCMPNJ-ZUIPZQNBSA-N

Cite this record

CBID:813541 http://www.chembase.cn/molecule-813541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate
IUPAC Traditional name
lisinopril dihydrate
Synonyms
LISINOPRIL DIHYDRATE
CAS Number
83915-83-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35300 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35300 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1725657  H Acceptors
H Donor LogD (pH = 5.5) -3.1054642 
LogD (pH = 7.4) -3.1834292  Log P -3.1026032 
Molar Refractivity 107.3691 cm3 Polarizability 42.540714 Å3
Polar Surface Area 132.96 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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