L 659837

CAT: 0931-T24312-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T24312-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

125989-10-8

Target

Others, Neurokinin receptor

Related Pathways

GPCR/G Protein, Neuroscience, Others

Bioactivity

L 659837 is an antagonist of ANC-2, lactam, and tackykinin.

Smiles

C(C=1C=2C(NC1)=CC=CC2)C3C(=O)NC(CC4=CC=CC=C4)C(=O)NC5C(=O)N(CC5)C(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)N3

Molecular Formula

C40H52N8O7S

Molecular Weight

788.96

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

L 659837

ANC-2 is a lactam; tackykinin antagonist

CAS Number	125989-10-8
PubChem CID	6444163
IUPAC Name	(2S)-2-[[(Z,2S)-2-[[(2S)-2-[(3R)-3-amino-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbut-3-enoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pentanediamide
Molecular Formula	C40H52N8O7S
Molecular Weight	789.0
XLogP	2
Topological Polar Surface Area	264
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Heavy Atom Count	56
Formal Charge	0
Complexity	1410

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](/C=C\SC)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)N4CC[C@H](C4=O)N

InChI

InChI=1S/C40H52N8O7S/c1-24(2)19-34(48-17-15-29(41)40(48)55)39(54)46-32(16-18-56-3)37(52)45-31(13-14-35(42)50)36(51)47-33(21-26-22-43-30-12-8-7-11-28(26)30)38(53)44-27(23-49)20-25-9-5-4-6-10-25/h4-12,16,18,22-24,27,29,31-34,43H,13-15,17,19-21,41H2,1-3H3,(H2,42,50)(H,44,53)(H,45,52)(H,46,54)(H,47,51)/b18-16-/t27-,29+,31-,32-,33-,34-/m0/s1

InChIKey

UXGOMHKZXISRJP-JSEVQACXSA-N

Chemical Structure

2D Structure

CAS: 125989-10-8

CID: 6444163

Formula: C40H52N8O7S

MW: 789.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	789.0
XLogP3	2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	788.36796720
Monoisotopic Mass	788.36796720
Topological Polar Surface Area	264 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
MBS5774062	L 659837
HY-P2436	L-659837

L 659837

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