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BQ-788 sodium salt

CAT: 0607-B3278-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B3278-10Size:10 mg
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Description
ET B-receptor antagonist,potent and selective
CAS Number
156161-89-6
Product Name Alternative
sodium;(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoate
Purity
0.9971
Form
A solid
Solubility
≥33.2 mg/mL in DMSO; ≥2.71 mg/mL in H2O with gentle warming and ultrasonic; ≥16.2 mg/mL in EtOH
Smiles
CCCCC(C(=O)[O-])N(C(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)N)C(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C.[Na+]
Molecular Formula
C34H50N5NaO7
Molecular Weight
663.78
Shipping Conditions
Room Temperature
Storage Conditions
Desiccate at RT.

Chemical Information

Bq 788

an endothelin (B) receptor antagonist

CAS Number156161-89-6
PubChem CID16759603
IUPAC Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
Molecular FormulaC34H50N5NaO7
Molecular Weight663.8
Topological Polar Surface Area162
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count47
Formal Charge0
Complexity1080
SMILES
CCCC[C@H](C(=O)[O-])NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C.[Na+]
InChI
InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
InChIKey
QCVIFBRTTLMEOV-FUKQNADPSA-M
Chemical Structure
2D Structure
2D structure of Bq 788
CAS: 156161-89-6
CID: 16759603
Formula: C34H50N5NaO7
MW: 663.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass663.36079323
Monoisotopic Mass663.36079323
Topological Polar Surface Area162 Ų
Heavy Atom Count47
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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