Home > Compound List > Compound details
113082-98-7 molecular structure
click picture or here to close

3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5,5-dimethylhexan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

ChemBase ID: 167923
Molecular Formular: C35H56N6O6
Molecular Mass: 656.85574
Monoisotopic Mass: 656.42613354
SMILES and InChIs

SMILES:
C([C@@H](C(=O)N[C@H]([C@@H](O)[C@H](C(C)(C)C)O)CC1CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)CC(N)(C)C)c1cnc[nH]1
Canonical SMILES:
COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(C)(C)C)O)O)CC1CCCCC1)Cc1cnc[nH]1)NC(=O)CC(N)(C)C
InChI:
InChI=1S/C35H56N6O6/c1-34(2,3)31(44)30(43)26(16-22-10-8-7-9-11-22)40-33(46)28(18-24-20-37-21-38-24)41-32(45)27(39-29(42)19-35(4,5)36)17-23-12-14-25(47-6)15-13-23/h12-15,20-22,26-28,30-31,43-44H,7-11,16-19,36H2,1-6H3,(H,37,38)(H,39,42)(H,40,46)(H,41,45)/t26-,27-,28-,30+,31+/m0/s1
InChIKey:
PFVCVCPIKMWRDC-VMRPCGFUSA-N

Cite this record

CBID:167923 http://www.chembase.cn/molecule-167923.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5,5-dimethylhexan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
IUPAC Traditional name
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5,5-dimethylhexan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
Synonyms
N-(3-Amino-3-methyl-1-oxobutyl)-O-methyl-L-tyrosyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-histidinamide
[1S-(1R*,2S*,3R*)]-N-(3-Amino-3-methyl-1-oxobutyl)-O-methyl-L-tyrosyl-N-[1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-histidinamide
Enalkiren
CAS Number
113082-98-7
PubChem SID
162262056
PubChem CID
71316293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E555450 external link Add to cart
PubChem 71316293 external link
Data Source Data ID Price
TRC
E555450 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.026467  H Acceptors
H Donor LogD (pH = 5.5) -1.7625799 
LogD (pH = 7.4) -0.4289671  Log P 1.7604948 
Molar Refractivity 179.8779 cm3 Polarizability 70.978836 Å3
Polar Surface Area 191.69 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E555450 external link
An active renin inhibitor for treating vascular diseases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yap, C., et al.: Toxicol. Sci., 79, 170 (2004)
  • • Yap, C., et al.: J. Pharm. Sci., 94, 153 (2004)
  • • Huang, N., et al.: Med. Chem., 49, 6789 (2004)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle