(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
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![(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/193003878b6f416a83bf22d4c1b26d2f.png "(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide")
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
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CAS No:
173918-20-2
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Formula:
C36H52N4O4S
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Chemical Name:
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
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Synonyms:
173918-20-2;3-Isoquinolinecarboxamide, 2-(3-((2-(acetylamino)-1-oxo-3-((phenylmethyl)thio)propyl)amino)-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl)decahydro-, (3S-(2(2S*,3R*(R*)),3a,4ab,8ab))-;3-Isoquinolinecarboxamide, 2-[3-[[2-(acetylamino)-1-oxo-3-[(phenylmethyl)thio]propyl]amino]-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-, [3S-[2[2S*,3R*(R*)],3a,4ab,8ab]]-;BDBM814;CHEMBL99081;Saquinavir/Nelfinavir deriv. 18;DTXSID20938437;(3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-3-(benzylsulfanyl)-2-acetamidopropanamido]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide;(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;2-[3-({3-(Benzylsulfanyl)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene}amino)-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboximidic acid
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CAS No:
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Basic Attributes
636.9 g/mol
636.37092733 g/mol
Computed Properties
Molecular Weight:636.9
XLogP3:5.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:14
Exact Mass:636.37092733
Monoisotopic Mass:636.37092733
Topological Polar Surface Area:136
Heavy Atom Count:45
Complexity:946
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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