SQ 30774
Basic information
- CAS
121995-36-6- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1cnc[nH]1)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1- InChIKey
BYRNYEMEJKCLHY-YIPNQBBMSA-N- Molecular formula
- C32H45N7O5
- Average molar mass
- 607.7 g/mol
- Monoisotopic mass
- 607.34821756
Names & identifiers
- Preferred name
- SQ 30774
- IUPAC
- tert-butyl N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
- English name
- SQ 30774
- Molecular formula
- C32H45N7O5
- Molecular weight
- 607.74
Names & synonyms
121995-36-6SQ-30774DTXSID50153454Boc-phe-N-(-1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl)histidinamideL-Histidinamide, N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanyl-nalpha-(1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl)-, (R-(R*,S*))-RefChem:185113DTXCID5075945SQ 30774tert-butyl N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate((1,1-Dimethylethoxy)carbonyl)-L-phenylalanyl-N(1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl)-L-histidinamideN-{(2S)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropanoyl}-Nalpha-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-L-histidinamide774
Show more names
SQ30SQ-30SQ 30
Database identifiers
- CAS
121995-36-6- PubChem CID
- 5487218
- DTXSID
DTXSID50153454
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 919
Physicochemical properties
- Boiling point
- 941.379 · 941.379±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.255 · 1.255±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.564 · 11.564±0.46(predicted)
Chemistry & industry
Applications
DescriptionSQ 30774 is a representatives of a novel class of renin inhibitors, the imidazole alcohols.
UsesSQ 30774 is a renin (renin) inhibitor. SQ 30774 has potent in vitro inhibitory effects in primates but not in rats, pigs, or dogs. And imidazolinol renin inhibitors also inhibit PRA and reduce arterial blood pressure in vivo[1].
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Compound notes
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