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Hs-1

CAT: 0931-T82172-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82172-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799386-27-8
Target
Anti-infection
Related Pathways
Microbiology/Virology
Bioactivity
Hs-1, an antimicrobial peptide, exhibits 80% protection against the Dengue-2 virus [1].
Smiles
C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC2=CC=CC=C2)C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(O)=O)=O)CCC(N)=O)=O)CCCCN)=O)CC(C)C)=O)=O)CO)=O)CO)=O)CC(C)C)=O)C)=O)[C@@H](C)O)=O)[C@H](C)C)=O)[C@H](CC)C)=O)CO)=O)CCC1)CC(C)C)=O)[C@H](CC)C)=O)CC(C)C)(=O)[C@H]3N(C([C@@H](NC([C@H](CC4=CC=CC=C4)N)=O)CC(C)C)=O)CCC3
Molecular Formula
C104H170N22O26
Molecular Weight
2144.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Phe-Leu-Pro-Leu-Ile-Leu-Pro-Ser-Ile-Val-Thr-Ala-Leu-Ser-Ser-Phe-Leu-Lys-Gln-Gly-OH
CAS Number1799386-27-8
PubChem CID169450604
IUPAC Name2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetic acid
Molecular FormulaC104H170N22O26
Molecular Weight2144.6
XLogP0.6
Topological Polar Surface Area749
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count28
Rotatable Bond Count67
Heavy Atom Count152
Formal Charge0
Complexity4510
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C104H170N22O26/c1-19-60(15)83(122-93(141)71(45-56(7)8)115-97(145)78-36-29-41-125(78)103(151)73(46-57(9)10)116-87(135)66(106)48-64-31-23-21-24-32-64)100(148)117-74(47-58(11)12)104(152)126-42-30-37-79(126)98(146)120-77(53-129)96(144)123-84(61(16)20-2)101(149)121-82(59(13)14)99(147)124-85(63(18)130)102(150)109-62(17)86(134)112-69(43-54(3)4)91(139)118-76(52-128)95(143)119-75(51-127)94(142)114-72(49-65-33-25-22-26-34-65)92(140)113-70(44-55(5)6)90(138)110-67(35-27-28-40-105)89(137)111-68(38-39-80(107)131)88(136)108-50-81(132)133/h21-26,31-34,54-63,66-79,82-85,127-130H,19-20,27-30,35-53,105-106H2,1-18H3,(H2,107,131)(H,108,136)(H,109,150)(H,110,138)(H,111,137)(H,112,134)(H,113,140)(H,114,142)(H,115,145)(H,116,135)(H,117,148)(H,118,139)(H,119,143)(H,120,146)(H,121,149)(H,122,141)(H,123,144)(H,124,147)(H,132,133)/t60-,61-,62-,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84-,85-/m0/s1
InChIKey
IUGAXNMWPHVRLW-DRJYWWFQSA-N
Chemical Structure
2D Structure
2D structure of H-Phe-Leu-Pro-Leu-Ile-Leu-Pro-Ser-Ile-Val-Thr-Ala-Leu-Ser-Ser-Phe-Leu-Lys-Gln-Gly-OH
CAS: 1799386-27-8
CID: 169450604
Formula: C104H170N22O26
MW: 2144.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2144.6
XLogP30.6
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count28
Rotatable Bond Count67
Exact Mass2144.2690185
Monoisotopic Mass2143.2656636
Topological Polar Surface Area749 Ų
Heavy Atom Count152
Formal Charge0
Complexity4510
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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