Ganirelix
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular Identity
Ganirelix
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID: 16130957
Ganirelix is a polypeptide.
2D Structure
Properties
C80H113ClN18O13
Molecular Formula
1570.30
Molecular Weight
g/mol
1568.8423
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
451
TPSA
May have limited oral absorption
16
H-Bond Donors
16
H-Bond Acceptors
3030
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Ganirelix124904-93-4OrgalutranGanirelixumIX503L9WN0DTXSID401027283D-Alaninamide, N-acetyl-3-(1-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(bis(ethylamino)methylene)-D-lysyl-L-leucyl-N6-(bis(ethylamino)methylene)-L-lysyl-L-prolyl-RefChem:58106H01CC01DTXCID401511553GnRH, N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-LHRH,N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-N-Ac-(2-naphthyl)Ala-2-(4-Cl-Phe)-3-(3-pyridinyl-Ala)-6,8-Et2-hArg-10-AlaNH2-LHRHLHRH, N-acetyl-2-naphthylalanyl(1)-(4-chlorophenylalanyl)(2)-3-pyrdinylalanyl(3)-diethylhomoarginyl(6,8)-alaninamide(10)-(2S)-1-((2S)-2-(((2S)-2-(((2R)-2-(((2S)-2-(((2S)-2-(((2R)-2-(((2R)-2-(((2R)-2-acetamido-3-naphthalen-2-ylpropanoyl)amino)-3-(4-chlorophenyl)propanoyl)amino)-3-pyridin-3-ylpropanoyl)amino)-3-hydroxypropanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-6-(bis(ethylamino)methylideneamino)hexanoyl)amino)-4-methylpentanoyl)amino)-6-(bis(ethylamino)methylideneamino)hexanoyl)-N-((2R)-1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
Data from PubChem (NCBI)
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