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BIM-46187

CAT: 0926-SKB54637-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SKB54637-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
892546-37-1
MDL Number
MFCD22665688
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
Molecular Formula
C44H58N8O2S2
Molecular Weight
759.11 g/mol
Controlled
No

Chemical Information

(2R,2'R)-3,3'-disulfanediylbis(2-amino-1-((S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)propan-1-one)
CAS Number892546-37-1
PubChem CID11593027
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
Molecular FormulaC44H58N8O2S2
Molecular Weight795.1
XLogP6.4
Topological Polar Surface Area179
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count56
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
InChI
InChI=1S/C44H58N8O2S2/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/t35-,36-,39-,40-/m0/s1
InChIKey
GGDNOAWICIHSAW-KEAHXZLPSA-N
Chemical Structure
2D Structure
2D structure of (2R,2'R)-3,3'-disulfanediylbis(2-amino-1-((S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)propan-1-one)
CAS: 892546-37-1
CID: 11593027
Formula: C44H58N8O2S2
MW: 795.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.1
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass794.41241547
Monoisotopic Mass794.41241547
Topological Polar Surface Area179 Ų
Heavy Atom Count56
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 Count1
Compound Is CanonicalizedYes

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