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Biotin-HPDP 50mg

CAT: 0628-A14904-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A14904-50Size:50 mg
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CAS Number
129179-83-5

Chemical Information

5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)-N-(6-(3-((pyridin-2-yl)disulfanyl)propanamido)hexyl)pentanamide
CAS Number129179-83-5
PubChem CID15949894
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
Molecular FormulaC24H37N5O3S3
Molecular Weight539.8
XLogP2.3
Topological Polar Surface Area188
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count35
Formal Charge0
Complexity672
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCNC(=O)CCSSC3=CC=CC=N3)NC(=O)N2
InChI
InChI=1S/C24H37N5O3S3/c30-20(10-4-3-9-19-23-18(17-33-19)28-24(32)29-23)25-13-6-1-2-7-14-26-21(31)12-16-34-35-22-11-5-8-15-27-22/h5,8,11,15,18-19,23H,1-4,6-7,9-10,12-14,16-17H2,(H,25,30)(H,26,31)(H2,28,29,32)/t18-,19-,23-/m0/s1
InChIKey
QLPHBNRMJLFRGO-YDHSSHFGSA-N
Chemical Structure
2D Structure
2D structure of 5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)-N-(6-(3-((pyridin-2-yl)disulfanyl)propanamido)hexyl)pentanamide
CAS: 129179-83-5
CID: 15949894
Formula: C24H37N5O3S3
MW: 539.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.8
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass539.20585358
Monoisotopic Mass539.20585358
Topological Polar Surface Area188 Ų
Heavy Atom Count35
Formal Charge0
Complexity672
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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