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DBCO-SS-Maleimide

CAT: 0127-OR1035853Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
3058914-35-2
Purity
98%
Smiles
O=C(N1C2=C(C#CC3=C(C1)C=CC=C3)C=CC=C2)CCC(NCCSSCCNC(CCN4C(C=CC4=O)=O)=O)=O

Chemical Information

Dbco-SS-maleimide
CAS Number3058914-35-2
PubChem CID171935091
IUPAC Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]ethyl]-4-oxobutanamide
Molecular FormulaC30H30N4O5S2
Molecular Weight590.7
XLogP1.2
Topological Polar Surface Area166
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity1070
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCSSCCNC(=O)CCN4C(=O)C=CC4=O
InChI
InChI=1S/C30H30N4O5S2/c35-26(31-16-19-40-41-20-17-32-27(36)15-18-33-28(37)13-14-29(33)38)11-12-30(39)34-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)34/h1-8,13-14H,11-12,15-21H2,(H,31,35)(H,32,36)
InChIKey
SFQYNLGZBPDALC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dbco-SS-maleimide
CAS: 3058914-35-2
CID: 171935091
Formula: C30H30N4O5S2
MW: 590.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass590.16576242
Monoisotopic Mass590.16576242
Topological Polar Surface Area166 Ų
Heavy Atom Count41
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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