Nemifitide diTFA

CAT: 0931-TP1127-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-TP1127-06Size:100 mg

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

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CAS Number

204992-09-6

Target

5-HT Receptor

Related Pathways

Neuroscience, GPCR/G Protein

Purity

0.9984

Bioactivity

Nemifitide diTFA (INN 00835 diTFA) is a synthetic pentapeptide that can cross the blood-brain barrier and acts as a potent antidepressant, similar to melanocyte suppressor factor (MIF) .

Smiles

OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Molecular Formula

C37H45F7N10O10

Molecular Weight

922.8

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Nemifitide Ditriflutate

See also: Nemifitide (has active moiety).

CAS Number	204992-09-6
PubChem CID	6918347
IUPAC Name	(2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
Molecular Formula	C37H45F7N10O10
Molecular Weight	922.8
Topological Polar Surface Area	352
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	16
Heavy Atom Count	64
Formal Charge	0
Complexity	1310

SMILES

C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)F)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C33H43FN10O6.2C2HF3O2/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24;2*3-2(4,5)1(6)7/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39);2*(H,6,7)/t21-,23+,25+,26+,27+;;/m1../s1

InChIKey

QXCFOJXOLMOPRK-QOXNQHIRSA-N

Chemical Structure

2D Structure

CAS: 204992-09-6

CID: 6918347

Formula: C37H45F7N10O10

MW: 922.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	922.8
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	16
Exact Mass	922.32083481
Monoisotopic Mass	922.32083481
Topological Polar Surface Area	352 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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MBS5801523	Nemifitide diTFA
HY-105077A-01	Nemifitide (diTFA)
EIA99209-01	Nemifitide
HY-122672A-01	Adhesamine (diTFA)
GTR19034901-01	Lanreotide diTFA
GTR19238820-01	Adhesamine diTFA
HY-138751A-01	Limertinib (diTFA)
HY-P1959B	Lanreotide (diTFA)
GTR19233212	BIBO3304 diTFA
HY-103697A-01	Gardiquimod (diTFA)

Nemifitide diTFA

Chemical Information

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