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83929-67-3 | Butanoic acid,4-[(2,3-dihydro-3-oxo-1H-indazol-6-yl)amino]-3-[(2-methyl-1-oxopropyl)octadecylamino]-4-oxo-
CAS No: 83929-67-3 Catalog No: AG004RDO MDL No:
Product Description
Catalog Number:
AG004RDO
Chemical Name:
Butanoic acid,4-[(2,3-dihydro-3-oxo-1H-indazol-6-yl)amino]-3-[(2-methyl-1-oxopropyl)octadecylamino]-4-oxo-
CAS Number:
83929-67-3
Molecular Formula:
C33H54N4O5
Molecular Weight:
586.8057
IUPAC Name:
3-[2-methylpropanoyl(octadecyl)amino]-4-oxo-4-[(3-oxo-1,2-dihydroindazol-6-yl)amino]butanoic acid
InChI:
InChI=1S/C33H54N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(33(42)25(2)3)29(24-30(38)39)32(41)34-26-20-21-27-28(23-26)35-36-31(27)40/h20-21,23,25,29H,4-19,22,24H2,1-3H3,(H,34,41)(H,38,39)(H2,35,36,40)
InChI Key:
MLVDGWWNFLFGFG-UHFFFAOYSA-N
SMILES:
OC(=O)CC(C(=O)Nc1ccc2c(c1)[nH][nH]c2=O)NCCCCCCCCCCCCCCCCCCC(=O)C(C)C
EC Number:
281-360-8
Properties
Complexity:
820
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.409g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
586.818g/mol
Monoisotopic Mass:
586.409g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9.3
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