(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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![(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/b0a39f627ca64586bf6a67133d2116ff.png "(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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CAS No:
88852-54-4
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Formula:
C27H29ClN4O9S
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Chemical Name:
(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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Synonyms:
5-CDUPA;6-(2-(3-(5-chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid;88852-54-4;5-Cdupa;DTXSID601008530;6-(2-(3-(5-Chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid;6-{[2-({[(3-Chloro-4,5-dihydroxybenzoyl)(3-hydroxypropyl)amino](hydroxy)methylidene}amino)-1-hydroxy-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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CAS No:
(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Basic Attributes
621.1 g/mol
620.1343774 g/mol
Computed Properties
Molecular Weight:621.1
XLogP3:2.5
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:9
Exact Mass:620.1343774
Monoisotopic Mass:620.1343774
Topological Polar Surface Area:222
Heavy Atom Count:42
Complexity:1070
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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