53340537
  -OEChem-05062419382D

 72 76  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
53340537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
905

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHgAQAAAADijBnwQz0PfJkACoAydydACCgC2nEqAJmaG4dNiIaPLAnbGUIQholgLIyacYiYCfAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dimethyl-piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[(2R,5R)-4-[1H-benzimidazol-2-yl(oxo)methyl]-2,5-dimethyl-1-piperazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[(2<I>R</I>,5<I>R</I>)-4-(1<I>H</I>-benzimidazole-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[(2R,5R)-4-(1H-benzimidazol-2-ylcarbonyl)-2,5-dimethyl-piperazin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dimethyl-piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34N6O3/c1-17-16-35(28(38)25-31-21-12-8-9-13-22(21)32-25)18(2)15-34(17)27(37)24(29(3,4)5)33-26(36)23-14-19-10-6-7-11-20(19)30-23/h6-14,17-18,24,30H,15-16H2,1-5H3,(H,31,32)(H,33,36)/t17-,18-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILLQPCCIUITMNP-QZTZHPFYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
514.26923897

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
514.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(CN1C(=O)C(C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C)C(=O)C4=NC5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN([C@@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C)C(=O)C4=NC5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.26923897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  17  5
11  18  5
25  28  8
26  27  8
26  31  8
27  32  8
28  30  8
29  30  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  38  8
35  36  8
37  38  8
14  6  5
7  23  8
7  26  8
8  23  8
8  27  8
9  25  8
9  29  8

$$$$