Upamostat
ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
Molecular Identity
Upamostat
ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID: 9852201
2D Structure
Properties
C32H47N5O6S
Molecular Formula
629.80
Molecular Weight
g/mol
629.3247
Exact Mass
Da
5
XLogP
Above Lipinski threshold
163
TPSA
May have limited oral absorption
3
H-Bond Donors
8
H-Bond Acceptors
1070
Complexity
SMILES
Canonical SMILES
SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC(=CC=C2)C(=NO)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)CIsomeric SMILES
SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)/C(=N\O)/N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)CSynonyms(20)
UpamostatMesupron1191101-18-4S5M7KW6U171-Piperazinecarboxylic acid, 4-((2S)-3-(3-((E)-amino(hydroxyimino)methyl)phenyl)-1-oxo-2-(((2,4,6-tris(1-methylethyl)phenyl)sulfonyl)amino)propyl)-, ethyl esterETHYL 4-((2S)-3-(3-((E)-N'-HYDROXYCARBAMIMIDOYL)PHENYL)-2-(2,3,5-TRI(PROPAN-2-YL)BENZENESULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBOXYLATEEthyl 4-((2S)-3-{3-((E)-N'-hydroxycarbamimidoyl)phenyl)-2-(2,3,5-tri(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylateupamostatumDTXSID801337307RefChem:193154DTXCID501767707ethyl 4-((2S)-3-(3-((E)-N'-hydroxycarbamimidoyl)phenyl)-2-(2,4,6-tris(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylateethyl 4-((2S)-3-(3-((1E)-((hydroxyamino)imino)methyl)phenyl)-2-(2,4,6-tris(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylateUpamostat [INN]ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
Data from PubChem (NCBI)
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