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Magainin 1

CAT: 0926-FM73476-01Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0926-FM73476-01Size:250 µg
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CAS Number
108433-99-4
MDL Number
MFCD00133521
Smiles
CC[C@H] (C) [C@@H] (C (NCC (N[C@@H] (CCCCN) C (N[C@@H] (CC1=CC=CC=C1) C (N[C@@H] (CC (C) C) C (N[C@@H] (CC2=CN=CN2) C (N[C@@H] (CO) C (N[C@@H] (C) C (NCC (N[C@@H] (CCCCN) C (N[C@@H] (CC3=CC=CC=C3) C (NCC (N[C@@H] (CCCCN) C (N[C@@H] (C) C (N[C@@H] (CC4=CC=CC=C4) C (N[C@@H] (C (C) C) C (NCC (N[C@@H] (CCC (O) =O) C (N[C@@H] ([C@@H] (C) CC) C (N[C@@H] (CCSC) C (N[C@@H] (CCCCN) C (N[C@@H] (CO) C (O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) =O) NC (CN) =O
Molecular Formula
C112H177N29O28S
Molecular Weight
2,409.85 g/mol
Controlled
No

Chemical Information

Magainin I

Magainin 1 has been reported in Xenopus laevis with data available.

CAS Number108433-99-4
PubChem CID16132169
IUPAC Name(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[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]acetyl]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)-6-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC112H177N29O28S
Molecular Weight2409.8
XLogP-6.3
Topological Polar Surface Area939
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count35
Rotatable Bond Count84
Heavy Atom Count170
Formal Charge0
Complexity5000
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)NCC(=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](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN
InChI
InChI=1S/C112H177N29O28S/c1-12-65(7)93(139-86(144)54-117)110(166)122-59-89(147)128-75(39-25-29-46-115)100(156)135-81(51-70-33-19-15-20-34-70)105(161)133-79(49-63(3)4)104(160)136-83(53-72-55-118-62-123-72)106(162)137-84(60-142)108(164)124-67(9)95(151)119-56-87(145)127-74(38-24-28-45-114)99(155)134-80(50-69-31-17-14-18-32-69)97(153)120-57-88(146)126-73(37-23-27-44-113)98(154)125-68(10)96(152)132-82(52-71-35-21-16-22-36-71)107(163)140-92(64(5)6)109(165)121-58-90(148)129-77(41-42-91(149)150)103(159)141-94(66(8)13-2)111(167)131-78(43-48-170-11)102(158)130-76(40-26-30-47-116)101(157)138-85(61-143)112(168)169/h14-22,31-36,55,62-68,73-85,92-94,142-143H,12-13,23-30,37-54,56-61,113-117H2,1-11H3,(H,118,123)(H,119,151)(H,120,153)(H,121,165)(H,122,166)(H,124,164)(H,125,154)(H,126,146)(H,127,145)(H,128,147)(H,129,148)(H,130,158)(H,131,167)(H,132,152)(H,133,161)(H,134,155)(H,135,156)(H,136,160)(H,137,162)(H,138,157)(H,139,144)(H,140,163)(H,141,159)(H,149,150)(H,168,169)/t65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,92-,93-,94-/m0/s1
InChIKey
OFIZOVDANLLTQD-ZVNXOKPXSA-N
Chemical Structure
2D Structure
2D structure of Magainin I
CAS: 108433-99-4
CID: 16132169
Formula: C112H177N29O28S
MW: 2409.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2409.8
XLogP3-6.3
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count35
Rotatable Bond Count84
Exact Mass2409.3072121
Monoisotopic Mass2408.3038573
Topological Polar Surface Area939 Ų
Heavy Atom Count170
Formal Charge0
Complexity5000
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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Alternative Products

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