(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
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![(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/52033cdbc6234b2d989c97a882a2f8c3.png "(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide")
(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
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CAS No:
956042-74-3
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Formula:
C30H34N4O4S
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Chemical Name:
(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
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Synonyms:
ZINC2149608;STL536973;AKOS030496933;(1R,5R)-N-((S)-1-((4-(benzyloxy)phenyl)amino)-4-(methylthio)-1-oxobutan-2-yl)-8-oxo-4,5,6,8-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(2H)-carboxamide;(1S,5S)-N-[(2S)-1-{[4-(benzyloxy)phenyl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carboxamide;956042-74-3
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CAS No:
(1S,9S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylmethoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide Basic Attributes
546.7 g/mol
546.23007675 g/mol
Computed Properties
Molecular Weight:546.7
XLogP3:3.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:9
Exact Mass:546.23007675
Monoisotopic Mass:546.23007675
Topological Polar Surface Area:116
Heavy Atom Count:39
Complexity:941
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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