53029071
  -OEChem-05102419352D

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M  END
> <PUBCHEM_COMPOUND_CID>
53029071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADCzBmAYyxoPABACoAyVyVACCCAAhIgAIiIG+fJgMZrLEsbuUMChk1hHI6AeYyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(1-methyl-3-phenyl-propyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-phenylbutan-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-methoxyphenyl)-2-oxo-3<I>H</I>-1,5-benzodiazepin-1-yl]-<I>N</I>-(4-phenylbutan-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-phenylbutan-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepin-1-yl]-N-(4-phenylbutan-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-1-yl]-N-(1-methyl-3-phenyl-propyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O3/c1-20(12-13-21-8-4-3-5-9-21)29-27(32)19-31-26-11-7-6-10-24(26)30-25(18-28(31)33)22-14-16-23(34-2)17-15-22/h3-11,14-17,20H,12-13,18-19H2,1-2H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LJOGVYGVDKMCJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
455.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  17  8
13  19  8
14  21  8
14  22  8
17  23  8
19  24  8
20  28  8
20  29  8
21  26  8
22  27  8
23  25  8
24  25  8
26  30  8
27  30  8
28  31  8
29  32  8
31  33  8
32  33  8
7  11  3

$$$$