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CI 988

CAT: 0607-B7126-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7126-50Size:50 mg
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Description
CCK2 (CCK-B) receptor antagonist
CAS Number
130332-27-3
Product Name Alternative
4-(((R)-2-((R)-2-((((1R,2R,3R,5S,7S)-adamantan-2-yloxy)carbonyl)amino)-3-(1H-indol-3-yl)-2-methylpropanamido)-1-phenylethyl)amino)-4-oxobutanoic acid
Field of Research
GPCR G protein CCK2 Receptors
Purity
0.98
Form
White solid
Solubility
<61.47mg/ml in DMSO
Smiles
O=C(N[C@@](C)(C(NC[C@@H](C1=CC=CC=C1)NC(CCC(O)=O)=O)=O)CC2=CNC3=CC=CC=C23)O[C@@H]4[C@H]5C[C@H]6C[C@H]4C[C@H](C6)C5
Molecular Formula
C35H42N4O6
Molecular Weight
614.73
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ci-988
CAS Number130332-27-3
PubChem CID108187
IUPAC Name4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Molecular FormulaC35H42N4O6
Molecular Weight614.7
XLogP4.3
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity1070
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
InChIKey
FVQSSYMRZKLFDR-ZABPBAJSSA-N
Chemical Structure
2D Structure
2D structure of Ci-988
CAS: 130332-27-3
CID: 108187
Formula: C35H42N4O6
MW: 614.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.7
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass614.31043507
Monoisotopic Mass614.31043507
Topological Polar Surface Area150 Ų
Heavy Atom Count45
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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