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CHEBI:45417 - (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE

Default Structure
ChEBI IDCHEBI:45417
ChEBI Name(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC37H53N5O7S
Net Charge0
Average Mass711.926
Monoisotopic Mass711.36657
SMILES[H]c1nc([H])c(OC([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])N2C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]2([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(C([H])([H])[H])(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])c([H])c1[H]
InChIInChI=1S/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1
InChIKeyNHCWVIKQVTUOGE-HAMVXVSQSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE (CHEBI:45417) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamidePDBeChem
(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDEPDBeChem
Manual XrefsDatabases
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