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503045-77-0 | 1H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester (9CI)
CAS No: 503045-77-0 Catalog No: AG006UXV MDL No:
Product Description
Catalog Number:
AG006UXV
Chemical Name:
1H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester (9CI)
CAS Number:
503045-77-0
Molecular Formula:
C22H32BN3O8S
Molecular Weight:
509.3808
IUPAC Name:
[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindol-2-yl]boronic acid
InChI:
InChI=1S/C22H32BN3O8S/c1-21(2,3)33-19(27)24-9-11-25(12-10-24)35(31,32)16-7-8-17-15(13-16)14-18(23(29)30)26(17)20(28)34-22(4,5)6/h7-8,13-14,29-30H,9-12H2,1-6H3
InChI Key:
GHBMDYBVWIQCIF-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O)OC(C)(C)C
Properties
Complexity:
888
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.2g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
509.381g/mol
Monoisotopic Mass:
509.2g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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