CHEBI:124806 - 1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea

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ChEBI Name 1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea
ChEBI ID CHEBI:124806
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H35N5O5
Net Charge 0
Average Mass 473.566
Monoisotopic Mass 473.26382
InChI InChI=1S/C24H35N5O5/c1-14-11-29(15(2)13-30)23(31)19-10-18(27(5)6)8-9-20(19)33-21(14)12-28(7)24(32)25-22-16(3)26-34-17(22)4/h8-10,14-15,21,30H,11-13H2,1-7H3,(H,25,32)/t14-,15+,21-/m1/s1
InChIKey ABTIQNBQOPCZIO-LRAJWGHMSA-N
SMILES C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:124806) is a dialkylarylamine (CHEBI:23665)
1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:124806) is a tertiary amino compound (CHEBI:50996)
Manual Xref Database
LSM-36248 LINCS
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