Rebimastat
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
Molecular Identity
Rebimastat
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
PubChem CID: 9913881
2D Structure
Properties
C23H41N5O5S
Molecular Formula
499.70
Molecular Weight
g/mol
499.2828
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
129
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
6
H-Bond Acceptors
808
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)C(N(C1=O)C)(C)C)SIsomeric SMILES
SMILES: CC(C)C[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)[C@H](CCN1C(=O)C(N(C1=O)C)(C)C)SSynonyms(20)
RebimastatBms-275291259188-38-0D-21631B47R6ZX4KBMS 275291-01BMS-275291-01D2163L-Valinamide, N-((2S)-2-mercapto-1-oxo-4-(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)butyl)-L-leucyl-N,3-dimethyl-L-Valinamide, N-[(2S)-2-mercapto-1-oxo-4-(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)butyl]-L-leucyl-N,3-dimethyl-rebimastatumRefChem:879000(2S)-N-((1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl)-4-methyl-2-((2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)pentanamideCHEMBL76222(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
Data from PubChem (NCBI)
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