5481990
  -OEChem-04282423382D

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    9.5708    0.9031    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.9065   -0.5855    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    0.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5481990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAaIAAAA8eIEAAAAAAHgB/AAAHgAQCAAADbzhmgY+hNPIFkCoAjl31ACCiCA9ICAI2KGuTNgOdvrE9bueeSjk1hHY6Ye+2fKOgAAAAAAQAAAAAAAAACAAAKAACQgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-tert-butyl-4-(5-furo[2,3-b]pyridinylmethyl)-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>S</I>,4<I>R</I>)-4-benzyl-2-hydroxy-5-[[(1<I>S</I>,2<I>R</I>)-2-hydroxy-2,3-dihydro-1<I>H</I>-inden-1-yl]amino]-5-oxopentyl]-<I>N</I>-<I>tert</I>-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)-1-[(2S,4R)-2-oxidanyl-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentyl]piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-keto-pentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UBUFVRJUGFJQSI-PPJSLLJVSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
653.35771962

> <PUBCHEM_MOLECULAR_FORMULA>
C38H47N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
653.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
653.35771962

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
16  1  5
10  39  8
10  43  8
11  20  6
18  17  6
22  2  6
24  27  8
24  30  8
27  32  8
29  36  8
29  39  8
30  37  8
31  40  8
31  41  8
32  38  8
36  42  8
37  38  8
40  44  8
41  45  8
42  43  8
42  46  8
44  47  8
45  47  8
46  48  8
5  43  8
5  48  8
19  8  6

$$$$
