Cibinetide
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
Molecular Identity
Cibinetide
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID: 91810664
2D Structure
Properties
C51H84N16O21
Molecular Formula
1257.30
Molecular Weight
g/mol
1256.5997
Exact Mass
Da
-7.7
XLogP
Drug-like (Lipinski: < 5)
623
TPSA
May have limited oral absorption
20
H-Bond Donors
22
H-Bond Acceptors
2560
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1Isomeric SMILES
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1Synonyms(20)
Cibinetide1208243-50-8ARA290PHBSPPH-BSPARA-290ARA 290pHBSP peptideCibinetidaPglu-glu-gln-leu-glu-arg-ala-leu-asn-ser-ser9W5677JKDApyroglutamate helix B surface peptidePyr-glu-gln-leu-glu-arg-ala-leu-asn-ser-ser-OHL-Pyroglutamyl-L-glutamyl-L-glutaminyl-L-ieucyl-L-glutamyl-L-arginyl-L-alanyl-L-leucyl-L-asparaginyl-L-seryl-L-serineL-Pyroglutamyl-L-glutamyl-L-glutaminyl-L-leucyl-L-glutamyl-L-arginyl-L-alanyl-L-leucyl-L-asparaginyl-L-seryl-L-serine
Data from PubChem (NCBI)
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