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BIM-46187 4HCl

CAT: 0127-BUP09568-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09568-01Size:5 mg
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CAS Number
2489449-03-6
Synonyms
PH-064 4HCl
Purity
=98%
Smiles
O=C([C@@H](N)CSSC[C@H](N)C(N(CCN1C2=NC(C3=CC=CC=C3)=C1)[C@H]2CC4CCCCC4)=O)N5[C@H](C6=NC(C7=CC=CC=C7)=CN6CC5)CC8CCCCC8.Cl.Cl.Cl.Cl

Chemical Information

BIM-46187 4HCl
CAS Number2489449-03-6
PubChem CID140511918
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;tetrahydrochloride
Molecular FormulaC44H62Cl4N8O2S2
Molecular Weight941.0
Topological Polar Surface Area179
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count60
Formal Charge0
Complexity1160
SMILES
C1CCC(CC1)C[C@H]2C3=NC(=CN3CCN2C(=O)[C@H](CSSC[C@@H](C(=O)N4CCN5C=C(N=C5[C@@H]4CC6CCCCC6)C7=CC=CC=C7)N)N)C8=CC=CC=C8.Cl.Cl.Cl.Cl
InChI
InChI=1S/C44H58N8O2S2.4ClH/c45-35(43(53)51-23-21-49-27-37(33-17-9-3-10-18-33)47-41(49)39(51)25-31-13-5-1-6-14-31)29-55-56-30-36(46)44(54)52-24-22-50-28-38(34-19-11-4-12-20-34)48-42(50)40(52)26-32-15-7-2-8-16-32;;;;/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2;4*1H/t35-,36-,39-,40-;;;;/m0..../s1
InChIKey
RKTRULIWGAJVGM-FPBFTDTKSA-N
Chemical Structure
2D Structure
2D structure of BIM-46187 4HCl
CAS: 2489449-03-6
CID: 140511918
Formula: C44H62Cl4N8O2S2
MW: 941.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight941.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass940.316176
Monoisotopic Mass938.319126
Topological Polar Surface Area179 Ų
Heavy Atom Count60
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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