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Beta-MSH, human

CAT: 0931-TP1004-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1004-01Size:1 mg
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CAS Number
17908-57-5
Target
Melanocortin Receptor
Related Pathways
Neuroscience, GPCR/G Protein
Bioactivity
Beta-MSH, human is an endogenous peptide hormone and neurotransmitter produced by pro-opiomelanocortin (POMC), and is also an agonist of MC4-R (melanocortin 4 receptor) .
Smiles
C([C@H](NC([C@@H](NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CN=CN2)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)[C@H]3N(C(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](C)N)=O)CCC(O)=O)=O)CCCCN)=O)CCCCN)=O)CC(O)=O)=O)CCC(O)=O)=O)=O)CCC3)CC4=CC=C(O)C=C4)=O)CCCNC(=N)N)=O)CCSC)=O)CCC(O)=O)=O)=O)=O)CCCNC(=N)N)=O)C(NCC(N[C@H](C(=O)N5[C@H](C(=O)N6[C@H](C(N[C@H](C(N[C@@H](CC(O)=O)C(O)=O)=O)CCCCN)=O)CCC6)CCC5)CO)=O)=O)C=7C=8C(NC7)=CC=CC8
Molecular Formula
C118H174N34O35S
Molecular Weight
2660.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid

See also: beta-MSH (preferred).

CAS Number17908-57-5
PubChem CID16172929
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
Molecular FormulaC118H174N34O35S
Molecular Weight2660.9
XLogP-16.8
Topological Polar Surface Area1150
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count43
Rotatable Bond Count87
Heavy Atom Count188
Formal Charge0
Complexity6000
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)N[C@@H](CO)C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C118H174N34O35S/c1-63(122)97(167)135-77(36-39-93(159)160)105(175)137-71(23-8-11-42-119)100(170)136-72(24-9-12-43-120)102(172)147-84(55-95(163)164)111(181)140-76(35-38-92(157)158)98(168)132-60-91(156)150-47-16-28-87(150)112(182)148-81(52-65-31-33-68(154)34-32-65)109(179)138-74(26-14-45-128-117(123)124)101(171)142-79(41-50-188-2)107(177)141-78(37-40-94(161)162)106(176)146-83(54-67-58-127-62-133-67)110(180)144-80(51-64-19-4-3-5-20-64)108(178)139-75(27-15-46-129-118(125)126)103(173)145-82(53-66-57-130-70-22-7-6-21-69(66)70)99(169)131-59-90(155)134-86(61-153)114(184)152-49-18-30-89(152)115(185)151-48-17-29-88(151)113(183)143-73(25-10-13-44-121)104(174)149-85(116(186)187)56-96(165)166/h3-7,19-22,31-34,57-58,62-63,71-89,130,153-154H,8-18,23-30,35-56,59-61,119-122H2,1-2H3,(H,127,133)(H,131,169)(H,132,168)(H,134,155)(H,135,167)(H,136,170)(H,137,175)(H,138,179)(H,139,178)(H,140,181)(H,141,177)(H,142,171)(H,143,183)(H,144,180)(H,145,173)(H,146,176)(H,147,172)(H,148,182)(H,149,174)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,186,187)(H4,123,124,128)(H4,125,126,129)/t63-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
InChIKey
XLLJFSCSXTYVTN-UPWOUFKKSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
CAS: 17908-57-5
CID: 16172929
Formula: C118H174N34O35S
MW: 2660.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2660.9
XLogP3-16.8
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count43
Rotatable Bond Count87
Exact Mass2660.2635094
Monoisotopic Mass2659.2601545
Topological Polar Surface Area1150 Ų
Heavy Atom Count188
Formal Charge0
Complexity6000
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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