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Magainin 2

CAT: 0926-FM73477-01Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0926-FM73477-01Size:250 µg
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CAS Number
108433-95-0
MDL Number
MFCD00133522
Smiles
CC[C@H] (C) [C@H] (NC (=O) CN) C (=O) NCC (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (Cc1ccccc1) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (Cc2c[nH]cn2) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (Cc3ccccc3) C (=O) NCC (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (C) C (=O) N[C@@H] (Cc4ccccc4) C (=O) N[C@@H] (C (C) C) C (=O) NCC (=O) N[C@@H] (CCC (O) =O) C (=O) N[C@@H] ([C@@H] (C) CC) C (=O) N[C@@H] (CCSC) C (=O) N[C@@H] (CC (N) =O) C (=O) N[C@@H] (CO) C (O) =O
Molecular Formula
C114H180N30O29S
Molecular Weight
2,466.9 g/mol
Controlled
No

Chemical Information

Magainin 2 peptide, Xenopus

Magainin 2 peptide, Xenopus has been reported in Xenopus laevis with data available.

CAS Number108433-95-0
PubChem CID16130189
IUPAC Name(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC114H180N30O29S
Molecular Weight2466.9
XLogP-7.4
Topological Polar Surface Area982
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count36
Rotatable Bond Count86
Heavy Atom Count174
Formal Charge0
Complexity5180
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN
InChI
InChI=1S/C114H180N30O29S/c1-12-65(7)94(142-88(148)55-119)112(170)124-59-90(150)129-74(38-24-28-45-116)100(158)137-81(51-70-33-19-15-20-34-70)106(164)135-79(49-63(3)4)105(163)138-83(53-72-56-121-62-125-72)107(165)140-85(60-145)110(168)127-67(9)96(154)131-75(39-25-29-46-117)101(159)132-76(40-26-30-47-118)102(160)136-80(50-69-31-17-14-18-32-69)98(156)122-57-89(149)128-73(37-23-27-44-115)99(157)126-68(10)97(155)134-82(52-71-35-21-16-22-36-71)109(167)143-93(64(5)6)111(169)123-58-91(151)130-77(41-42-92(152)153)104(162)144-95(66(8)13-2)113(171)133-78(43-48-174-11)103(161)139-84(54-87(120)147)108(166)141-86(61-146)114(172)173/h14-22,31-36,56,62-68,73-86,93-95,145-146H,12-13,23-30,37-55,57-61,115-119H2,1-11H3,(H2,120,147)(H,121,125)(H,122,156)(H,123,169)(H,124,170)(H,126,157)(H,127,168)(H,128,149)(H,129,150)(H,130,151)(H,131,154)(H,132,159)(H,133,171)(H,134,155)(H,135,164)(H,136,160)(H,137,158)(H,138,163)(H,139,161)(H,140,165)(H,141,166)(H,142,148)(H,143,167)(H,144,162)(H,152,153)(H,172,173)/t65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-/m0/s1
InChIKey
MGIUUAHJVPPFEV-ABXDCCGRSA-N
Chemical Structure
2D Structure
2D structure of Magainin 2 peptide, Xenopus
CAS: 108433-95-0
CID: 16130189
Formula: C114H180N30O29S
MW: 2466.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2466.9
XLogP3-7.4
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count36
Rotatable Bond Count86
Exact Mass2466.3286758
Monoisotopic Mass2465.3253210
Topological Polar Surface Area982 Ų
Heavy Atom Count174
Formal Charge0
Complexity5180
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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