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Setmelanotide acetate

CAT: 0013-GTR19259645-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259645-02Size:250 mg
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Description
Setmelanotide (RM-493, BIM-22493, CAM 4072) is a cyclic peptide full agonist of melanocortin-4 receptor (MC4R) with an EC50 of 0.27 nM and a Ki of 2.1 nM.
CAS Number
1504602-49-6
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
S1C[C@@H] (C (N) =O) NC ([C@H] (CC2=CNC3C=CC=CC2=3) NC ([C@H] (CCC/N=C (\N) /N) NC ([C@@H] (CC2C=CC=CC=2) NC ([C@H] (CC2=CN=CN2) NC ([C@@H] (C) NC ([C@H] (CS1) NC ([C@H] (CCC/N=C (\N) /N) NC (C) =O) =O) =O) =O) =O) =O) =O) =O.OC (C) =O.OC (C) =O.OC (C) =O
Molecular Formula
C55H80N18O15S2
Molecular Weight
1297.46530818939
Notes
For research use only.

Chemical Information

Setmelanotide acetate

See also: Setmelanotide (has active moiety).

CAS Number1504602-49-6
PubChem CID155491122
IUPAC Name(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;acetic acid
Molecular FormulaC55H80N18O15S2
Molecular Weight1297.5
Topological Polar Surface Area612
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count18
Heavy Atom Count90
Formal Charge0
Complexity2160
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5.CC(=O)O.CC(=O)O.CC(=O)O
InChI
InChI=1S/C49H68N18O9S2.3C2H4O2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52;3*1-2(3)4/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57);3*1H3,(H,3,4)/t26-,33+,34+,35-,36+,37+,38+,39+;;;/m1.../s1
InChIKey
PILXXDANZBQUJH-AKVBKPKISA-N
Chemical Structure
2D Structure
2D structure of Setmelanotide acetate
CAS: 1504602-49-6
CID: 155491122
Formula: C55H80N18O15S2
MW: 1297.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1297.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count18
Exact Mass1296.54919626
Monoisotopic Mass1296.54919626
Topological Polar Surface Area612 Ų
Heavy Atom Count90
Formal Charge0
Complexity2160
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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