Carfilzomib
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
Molecular Identity
Carfilzomib
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
PubChem CID: 11556711
Carfilzomib is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma. It has a role as an antineoplastic agent and a proteasome inhibitor. It is an epoxide, a member of morpholines and a tetrapeptide.
2D Structure
Properties
C40H57N5O7
Molecular Formula
719.90
Molecular Weight
g/mol
719.4258
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
158
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
1180
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4Isomeric SMILES
SMILES: CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4Synonyms(20)
Carfilzomib868540-17-4KyprolisPR-171DTXSID4048690NSC-75825272X6E3J5ARN-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamideDTXCID0028616CHEBI:65347(2S)-N-((1S)-1-Benzyl-2-(((1S)-3-methyl-1-(((2R)-2-methyloxiran-2-yl)carbonyl)butyl)amino)-2-oxoethyl)-4-methyl-2-(((2S)-2-((morpholin-4-ylacetyl)amino)-4-phenylbutanoyl)amino)pentanamideL-Phenylalaninamide, (alphaS)-alpha-((4-morpholinylacetyl)amino)benzenebutanoyl-L-leucyl-N-((1S)-3-methyl-1-(((2R)-2-methyloxiranyl)carbonyl)butyl)-carfilzomibumPR171(2S)-N-[(1S)-1-Benzyl-2-[[(1S)-3-methyl-1-[[(2R)-2-methyloxiran-2-yl]carbonyl]butyl]amino]-2-oxoethyl]-4-methyl-2-[[(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
Data from PubChem (NCBI)
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