Hepatitis B Vaccine
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Molecular Identity
Hepatitis B Vaccine
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID: 16131310
2D Structure
Properties
C135H199N39O38S
Molecular Formula
3008.30
Molecular Weight
g/mol
3007.4592
Exact Mass
Da
-10.8
XLogP
Drug-like (Lipinski: < 5)
1280
TPSA
May have limited oral absorption
41
H-Bond Donors
44
H-Bond Acceptors
7120
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC5C=NC=N5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NIsomeric SMILES
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)OC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N)OSynonyms(13)
104504-34-9Hepatitis B vaccineHepatitis B VaccinesVaccine, Hepatitis BVaccines, Hepatitis BRefChem:922839Recombinant hepatitis B vaccineHeplisavHEPATITIS B VIRUS PRE-S REGION (120-145)SCHEMBL29370117DA-53942Hepatitus B Virus Pre-S Region (120-145)Glycine, L-methionyl-L-glutaminyl-L-tryptophyl-L-asparaginyl-L-seryl-L-threonyl-L-threonyl-L-phenylalanyl-L-histidyl-L-glutaminyl-L-threonyl-L-leucyl-L-glutaminyl-L-.alpha.-aspartyl-L-prolyl-L-arginyl-L-valyl-L-arginylglycyl-L-leucyl-L-tyrosyl-L-phenylalanyl-L-prolyl-L-alanylglycyl-
Data from PubChem (NCBI)
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