51741196
  -OEChem-04242403242D

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M  END
> <PUBCHEM_COMPOUND_CID>
51741196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBoPABECIAqlSkACCCAAkIAAIiIGODMgOZjaEtTuXOWjm9hGYqYeY2eKOwAACAAAYAACAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32N2O4/c1-5-6-15-28-26(30)25(22-14-13-19(2)17-20(22)3)29(18-21-10-9-16-33-21)27(31)23-11-7-8-12-24(23)32-4/h7-14,16-17,25H,5-6,15,18H2,1-4H3,(H,28,30)/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDVARIBYKMPUHF-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
448.23620751

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.23620751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  19  8
15  18  8
17  24  8
18  19  8
2  17  8
2  29  8
21  25  8
21  26  8
24  28  8
25  30  8
26  31  8
28  29  8
30  32  8
31  32  8
7  5  5
8  11  8
8  12  8

$$$$