Emricasan
(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Molecular Identity
Emricasan
(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID: 12000240
2D Structure
Properties
C26H27F4N3O7
Molecular Formula
569.50
Molecular Weight
g/mol
569.1785
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
151
TPSA
May have limited oral absorption
4
H-Bond Donors
11
H-Bond Acceptors
934
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)CIsomeric SMILES
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)CSynonyms(20)
Emricasan254750-02-2IDN-6556PF-03491390VAY-785VAY785PF 03491390IDN 6556P0GMS9N47QDTXSID10180160PF03491390(3S)-3-[(2S)-2-{[(2-TERT-BUTYLPHENYL)CARBAMOYL]FORMAMIDO}PROPANAMIDO]-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACIDemricasanum(3S)-3-(((2S)-2-((2-((2-tert-butylphenyl)amino)-2-oxoacetyl)amino)propanoyl)amino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid(3S)-3-((2S)-2-(((2-tert-butylphenyl)carbamoyl)formamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Data from PubChem (NCBI)
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