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L 659874

CAT: 0931-T24313-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T24313-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125989-15-3
Target
Others
Related Pathways
Others
Bioactivity
L 659874 is a cyclic hexapeptide. It is also a tachykinin antagonist.
Smiles
C([C@@H](C(N[C@@H](CC1=CC=CC=C1)C(NCC(N)=O)=O)=O)NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)NC(C)=O)=O)CCSC)=O)CCC(N)=O)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C40H55N9O8S
Molecular Weight
821.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L 659874

cyclic hexapeptide; tachykinin antagonist

CAS Number125989-15-3
PubChem CID195450
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular FormulaC40H55N9O8S
Molecular Weight822.0
XLogP1
Topological Polar Surface Area302
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count24
Heavy Atom Count58
Formal Charge0
Complexity1430
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N)NC(=O)C
InChI
InChI=1S/C40H55N9O8S/c1-23(2)18-31(45-24(3)50)39(56)47-30(16-17-58-4)38(55)46-29(14-15-34(41)51)37(54)49-33(20-26-21-43-28-13-9-8-12-27(26)28)40(57)48-32(36(53)44-22-35(42)52)19-25-10-6-5-7-11-25/h5-13,21,23,29-33,43H,14-20,22H2,1-4H3,(H2,41,51)(H2,42,52)(H,44,53)(H,45,50)(H,46,55)(H,47,56)(H,48,57)(H,49,54)/t29-,30-,31-,32-,33-/m0/s1
InChIKey
RDESGNZZHYRWNM-ZTTXAYQISA-N
Chemical Structure
2D Structure
2D structure of L 659874
CAS: 125989-15-3
CID: 195450
Formula: C40H55N9O8S
MW: 822.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight822.0
XLogP31
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count24
Exact Mass821.38943092
Monoisotopic Mass821.38943092
Topological Polar Surface Area302 Ų
Heavy Atom Count58
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5774063L 659874

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