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BQ 485

CAT: 0013-GTR19195306-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195306-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BQ 484 is a selective endothelin receptor antagonist that blocks the ETB receptor subtype. It is a valuable research tool for investigating the role of endothelin signaling in cardiovascular physiology, pulmonary hypertension, and renal function in both cellular and animal models.
CAS Number
141594-26-5
Smiles
C ([C@H] (C (N[C@H] (CC=1C=2C (NC1) =CC=CC2) C (O) =O) =O) NC ([C@@H] (NC (=O) N3CCCCCC3) CC (C) C) =O) C=4C=5C (NC4) =CC=CC5
Molecular Formula
C35H44N6O5
Molecular Weight
628.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl-D-tryptophyl-D-tryptophan

BQ 485 is a peptide.

CAS Number141594-26-5
PubChem CID443145
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC35H44N6O5
Molecular Weight628.8
XLogP4.5
Topological Polar Surface Area159
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1050
SMILES
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5
InChI
InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1
InChIKey
ZBJNAHVLKNFOPP-OJDZSJEKSA-N
Chemical Structure
2D Structure
2D structure of N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl-D-tryptophyl-D-tryptophan
CAS: 141594-26-5
CID: 443145
Formula: C35H44N6O5
MW: 628.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.8
XLogP34.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass628.33731853
Monoisotopic Mass628.33731853
Topological Polar Surface Area159 Ų
Heavy Atom Count46
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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