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Dermaseptin

CAT: 0926-LFA21291-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-LFA21291-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
136212-91-4
MDL Number
MFCD00146655
Smiles
CCC (C) C (C (=O) NC (CO) C (=O) NC (CCC (=O) N) C (=O) NCC (=O) NC (C (C) O) C (=O) NC (CCC (=O) N) C (=O) O) NC (=O) C (C (C) O) NC (=O) C (CC (=O) O) NC (=O) C (C) NC (=O) C (C) NC (=O) C (C) NC (=O) CNC (=O) C (CC (C) C) NC (=O) C (C) NC (=O) C (C) NC (=O) C (CCCCN) NC (=O) CNC (=O) C (C) NC (=O) C (CC1=CN=CN1) NC (=O) C (CC (C) C) NC (=O) C (C) NC (=O) C (CCSC) NC (=O) C (C (C) O) NC (=O) CNC (=O) C (CC (C) C) NC (=O) C (CCCCN) NC (=O) C (CCCCN) NC (=O) C (CC (C) C) NC (=O) C (CCSC) NC (=O) C (C (C) O) NC (=O) C (CCCCN) NC (=O) C (CC2=CNC3=CC=CC=C32) NC (=O) C (CC (C) C) NC (=O) C (C) N
Molecular Formula
C152H257N43O44S2
Molecular Weight
3,455.1 g/mol
Controlled
No

Chemical Information

Dermaseptin

34 amino acid residues given in first source; antimicrobial peptide of amphibian skin

CAS Number136212-91-4
PubChem CID16130489
IUPAC Name(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC152H257N43O44S2
Molecular Weight3455.1
XLogP-12.2
Topological Polar Surface Area1450
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count52
Rotatable Bond Count118
Heavy Atom Count241
Formal Charge0
Complexity7840
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C152H257N43O44S2/c1-27-77(12)118(147(233)190-110(70-196)146(232)178-98(44-46-111(158)201)131(217)163-68-115(205)192-120(87(22)198)149(235)181-101(152(238)239)45-47-112(159)202)193-151(237)122(89(24)200)195-145(231)109(63-117(207)208)185-129(215)84(19)169-126(212)81(16)168-125(211)80(15)167-113(203)66-164-132(218)102(56-72(2)3)183-128(214)83(18)170-127(213)82(17)172-134(220)94(40-30-34-50-153)174-114(204)67-162-124(210)79(14)171-140(226)108(62-91-65-160-71-166-91)189-143(229)105(59-75(8)9)184-130(216)85(20)173-135(221)99(48-54-240-25)179-148(234)119(86(21)197)191-116(206)69-165-133(219)103(57-73(4)5)186-137(223)96(42-32-36-52-155)175-136(222)95(41-31-35-51-154)176-141(227)106(60-76(10)11)187-138(224)100(49-55-241-26)180-150(236)121(88(23)199)194-139(225)97(43-33-37-53-156)177-144(230)107(61-90-64-161-93-39-29-28-38-92(90)93)188-142(228)104(58-74(6)7)182-123(209)78(13)157/h28-29,38-39,64-65,71-89,94-110,118-122,161,196-200H,27,30-37,40-63,66-70,153-157H2,1-26H3,(H2,158,201)(H2,159,202)(H,160,166)(H,162,210)(H,163,217)(H,164,218)(H,165,219)(H,167,203)(H,168,211)(H,169,212)(H,170,213)(H,171,226)(H,172,220)(H,173,221)(H,174,204)(H,175,222)(H,176,227)(H,177,230)(H,178,232)(H,179,234)(H,180,236)(H,181,235)(H,182,209)(H,183,214)(H,184,216)(H,185,215)(H,186,223)(H,187,224)(H,188,228)(H,189,229)(H,190,233)(H,191,206)(H,192,205)(H,193,237)(H,194,225)(H,195,231)(H,207,208)(H,238,239)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-,122-/m0/s1
InChIKey
YFHLIDBAPTWLGU-CTKMSOPVSA-N
Chemical Structure
2D Structure
2D structure of Dermaseptin
CAS: 136212-91-4
CID: 16130489
Formula: C152H257N43O44S2
MW: 3455.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3455.1
XLogP3-12.2
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count52
Rotatable Bond Count118
Exact Mass3453.8669558
Monoisotopic Mass3452.8636010
Topological Polar Surface Area1450 Ų
Heavy Atom Count241
Formal Charge0
Complexity7840
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
4018008.05Dermaseptin
HY-P0263RDermaseptin (Standard)
HY-P5590Dermaseptin-S3
HY-P5587Dermaseptin-S5
T75750-01Dermaseptin TFA
T82580-01Dermaseptin-B5
MBS826716-01Dermaseptin I
350149Dermaseptin Peptide
GTR19230007-01Dermaseptin-S1
GTR19034653-01Dermaseptin-B4

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