Aliskiren
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
Molecular Identity
Aliskiren
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID: 5493444
Aliskiren is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.
2D Structure
Properties
C30H53N3O6
Molecular Formula
551.80
Molecular Weight
g/mol
551.3934
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
146
TPSA
May have limited oral absorption
4
H-Bond Donors
7
H-Bond Acceptors
717
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)NIsomeric SMILES
SMILES: CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)NSynonyms(20)
Aliskiren173334-57-1SPP100SPP 100aliskireneAliskirenoSPP-100CGP 60536502FWN4Q32(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamideCHEBI:601027DTXSID40891494CGP-060536BCGP-60536aliskirenum
Data from PubChem (NCBI)
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Drug Network
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