4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
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![4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/fc6232f248f94501b056d40322e877a6.png "4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid")
4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
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CAS No:
97143-05-0
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Formula:
C32H46N4O8S
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Chemical Name:
4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
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Synonyms:
ASCB-Lys-Ala-Val;N(alpha)-(1-adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinal;Ro 31-3537;Ro-31-3537;97143-05-0;Ascb-lys-ala-val;Ro 31-3537;DTXSID70914105;N(alpha)-(1-Adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinal;4-({6-Hydroxy-6-({1-hydroxy-1-[(3-methyl-1-oxobutan-2-yl)imino]propan-2-yl}imino)-5-[(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)amino]hexyl}carbamoyl)benzoic acid;L-Alaninamide, N6-(4-carboxybenzoyl)-N2-(tricyclo(3.3.1.1(3,7))dec-1-ylsulfonyl)-L-lysyl-N-((1S)-1-formyl-2-methylpropyl)-;L-Alaninamide, N6-(4-carboxybenzoyl)-N2-(tricyclo(3.3.1.1(3,7))dec-1-ylsulfonyl)-L-lysyl-N-(1-formyl-2-methylpropyl)-, (S)-
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CAS No:
4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid Basic Attributes
646.8 g/mol
646.30363561 g/mol
Computed Properties
Molecular Weight:646.8
XLogP3:3.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:16
Exact Mass:646.30363561
Monoisotopic Mass:646.30363561
Topological Polar Surface Area:196
Heavy Atom Count:45
Complexity:1170
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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