BIBO-3304

CAT: 0013-GTR19154247-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19154247-01Size:100 mg

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Description

BIBO 3304 is a potent, selective, nonpeptide neuropeptide Y Y1 receptor antagonist with IC50 of 0.38 and 0.72 nM for human and the rat Y1 receptor, respectively.

CAS Number

191868-14-1

Purity

>98%

Smiles

O=C (N[C@@H] (C (NCC1=CC=C (CNC (N) =O) C=C1) =O) CCCNC (N) =N) C (C2=CC=CC=C2) C3=CC=CC=C3.O=C (O) C (F) (F) F.O=C (O) C (F) (F) F

Molecular Formula

C33H37F6N7O7

Molecular Weight

757.69

Notes

For research use only.

Chemical Information

N-((1R)-1-((((4-(((Aminocarbonyl)amino)methyl)phenyl)methyl)amino)carbonyl)-4-((aminoiminomethyl)amino)butyl)-alpha-phenylbenzeneacetamide 2,2,2-trifluoroacetate (1:1)

CAS Number	191868-14-1
PubChem CID	5311021
IUPAC Name	(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;2,2,2-trifluoroacetic acid
Molecular Formula	C31H36F3N7O5
Molecular Weight	643.7
Topological Polar Surface Area	215
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Heavy Atom Count	46
Formal Charge	0
Complexity	862

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C29H35N7O3.C2HF3O2/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39);(H,6,7)/t24-;/m1./s1

InChIKey

FBMCYYWIBYEOST-GJFSDDNBSA-N

Chemical Structure

2D Structure

CAS: 191868-14-1

CID: 5311021

Formula: C31H36F3N7O5

MW: 643.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	643.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	643.27300176
Monoisotopic Mass	643.27300176
Topological Polar Surface Area	215 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	862
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS3603008-01	BIBO 3304
254748-01	BIBO 3304 trifluoroacetate
584202	BIBO-3304 TFA
T16966-01	S 3304
461641	S-3304

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