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127554-90-9 | Cyclohexanecarboxylic acid, 4-[[[[[4-[2-[[(3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]amino]carbonyl]amino]-
CAS No: 127554-90-9 Catalog No: AG000X57 MDL No:
Product Description
Catalog Number:
AG000X57
Chemical Name:
Cyclohexanecarboxylic acid, 4-[[[[[4-[2-[[(3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]amino]carbonyl]amino]-
CAS Number:
127554-90-9
Molecular Formula:
C24H32N4O7S
Molecular Weight:
520.5985
IUPAC Name:
4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylic acid
InChI:
InChI=1S/C24H32N4O7S/c1-3-20-15(2)14-28(21(20)29)24(33)25-13-12-16-4-10-19(11-5-16)36(34,35)27-23(32)26-18-8-6-17(7-9-18)22(30)31/h4-5,10-11,17-18H,3,6-9,12-14H2,1-2H3,(H,25,33)(H,30,31)(H2,26,27,32)
InChI Key:
MMZLACCSCMGVHL-UHFFFAOYSA-N
SMILES:
CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCC(CC1)C(=O)O
Properties
Complexity:
988
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
520.199g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
520.601g/mol
Monoisotopic Mass:
520.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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