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THP-Mal

CAT: 0931-TSH-00100-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TSH-00100-03Size:5 mg
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CAS Number
1314929-99-1
Bioactivity
THP-Mal is a reagent used in biochemical reactions.
Smiles
O=C1C=C(C)N(C)C(CNC(CCC(CCC(NCC2=C(C(C=C(C)N2C)=O)OCC3=CC=CC=C3)=O)(CCC(NCC4=C(C(C=C(C)N4C)=O)OCC5=CC=CC=C5)=O)NC(CCNC(CCN6C(C=CC6=O)=O)=O)=O)=O)=C1OCC7=CC=CC=C7
Molecular Formula
C65H75N9O13
Molecular Weight
1190.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

THP-Mal
CAS Number1314929-99-1
PubChem CID138376282
IUPAC NameN,N'-bis[(1,6-dimethyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methyl]-4-[3-[(1,6-dimethyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methylamino]-3-oxopropyl]-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]heptanediamide
Molecular FormulaC65H75N9O13
Molecular Weight1190.3
XLogP2.4
Topological Polar Surface Area272
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count31
Heavy Atom Count87
Formal Charge0
Complexity2570
SMILES
CC1=CC(=O)C(=C(N1C)CNC(=O)CCC(CCC(=O)NCC2=C(C(=O)C=C(N2C)C)OCC3=CC=CC=C3)(CCC(=O)NCC4=C(C(=O)C=C(N4C)C)OCC5=CC=CC=C5)NC(=O)CCNC(=O)CCN6C(=O)C=CC6=O)OCC7=CC=CC=C7
InChI
InChI=1S/C65H75N9O13/c1-43-34-52(75)62(85-40-46-16-10-7-11-17-46)49(71(43)4)37-67-55(78)24-29-65(70-59(82)27-32-66-58(81)28-33-74-60(83)22-23-61(74)84,30-25-56(79)68-38-50-63(53(76)35-44(2)72(50)5)86-41-47-18-12-8-13-19-47)31-26-57(80)69-39-51-64(54(77)36-45(3)73(51)6)87-42-48-20-14-9-15-21-48/h7-23,34-36H,24-33,37-42H2,1-6H3,(H,66,81)(H,67,78)(H,68,79)(H,69,80)(H,70,82)
InChIKey
METBHPNAPCROQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of THP-Mal
CAS: 1314929-99-1
CID: 138376282
Formula: C65H75N9O13
MW: 1190.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1190.3
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count31
Exact Mass1189.54843348
Monoisotopic Mass1189.54843348
Topological Polar Surface Area272 Ų
Heavy Atom Count87
Formal Charge0
Complexity2570
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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