
 CHEMBL2440929

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.4075    0.2015    2.4637 C   0  0  0  0  0
    2.7100   -0.0514    2.8813 C   0  0  0  0  0
    3.7871    0.3063    2.0680 C   0  0  0  0  0
    3.5837    0.9320    0.8264 C   0  0  0  0  0
    2.2603    1.1870    0.4266 C   0  0  0  0  0
    1.1825    0.8187    1.2360 C   0  0  0  0  0
    4.7430    1.3177   -0.0980 C   0  0  0  0  0
    5.5463    2.5306    0.3680 C   0  0  0  0  0
    5.5257    3.7170   -0.3887 C   0  0  0  0  0
    6.2260    4.8520    0.0311 C   0  0  0  0  0
    6.9445    4.8277    1.2221 C   0  0  0  0  0
    6.9781    3.6624    1.9812 C   0  0  0  0  0
    6.3044    2.5177    1.5477 C   0  0  0  0  0
    5.6319    0.1124   -0.4711 C   0  0  0  0  0
    6.0536   -0.7220    0.3313 O   0  0  0  0  0
    5.9233    0.0143   -1.8237 N   0  0  0  0  0
    6.6772   -1.1176   -2.3599 C   0  0  0  0  0
    6.4769   -1.2590   -3.8754 C   0  0  0  0  0
    5.0606   -1.6963   -4.2550 C   0  0  0  0  0
    4.9502   -1.9404   -5.7621 C   0  0  0  0  0
    3.5648   -2.2730   -6.0703 N   0  0  0  0  0
    3.2914   -2.8463   -7.1793 C   0  0  0  0  0
    4.0981   -3.2407   -8.1885 N   0  0  0  0  0
    2.0075   -3.1303   -7.4859 N   0  0  0  0  0
    8.1792   -0.9323   -2.0510 C   0  0  0  0  0
    8.9743   -0.4481   -2.8529 O   0  0  0  0  0
    8.5250   -1.3217   -0.7761 N   0  0  0  0  0
    9.8599   -1.1664   -0.2594 C   0  0  0  0  0
    9.9818    0.0741    0.5836 C   0  0  0  0  0
    9.7560    0.0208    1.9669 C   0  0  0  0  0
    9.8840    1.1703    2.7466 C   0  0  0  0  0
   10.2235    2.3751    2.1439 C   0  0  0  0  0
   10.4211    2.4563    0.7692 C   0  0  0  0  0
   10.2963    1.3053   -0.0100 C   0  0  0  0  0
   10.3357    3.4762    2.9417 O   0  0  0  0  0
    0.5698   -0.0865    3.0926 H   0  0  0  0  0
    2.8929   -0.5362    3.8367 H   0  0  0  0  0
    4.7898    0.0682    2.4142 H   0  0  0  0  0
    2.0531    1.6663   -0.5276 H   0  0  0  0  0
    0.1652    1.0108    0.9055 H   0  0  0  0  0
    4.2670    1.6122   -1.0460 H   0  0  0  0  0
    4.9554    3.7748   -1.3129 H   0  0  0  0  0
    6.2004    5.7595   -0.5663 H   0  0  0  0  0
    7.4763    5.7123    1.5607 H   0  0  0  0  0
    7.5385    3.6355    2.9130 H   0  0  0  0  0
    6.3820    1.6195    2.1544 H   0  0  0  0  0
    5.8776    0.8560   -2.3844 H   0  0  0  0  0
    6.3375   -2.0344   -1.8602 H   0  0  0  0  0
    7.1895   -2.0003   -4.2608 H   0  0  0  0  0
    6.7101   -0.3108   -4.3770 H   0  0  0  0  0
    4.3343   -0.9347   -3.9472 H   0  0  0  0  0
    4.7986   -2.6184   -3.7211 H   0  0  0  0  0
    5.6374   -2.7487   -6.0365 H   0  0  0  0  0
    5.2402   -1.0350   -6.3078 H   0  0  0  0  0
    5.0811   -3.2829   -7.9550 H   0  0  0  0  0
    3.7888   -4.1123   -8.6034 H   0  0  0  0  0
    1.3903   -2.6864   -6.8124 H   0  0  0  0  0
    1.7670   -2.8489   -8.4282 H   0  0  0  0  0
    7.7613   -1.3898   -0.1008 H   0  0  0  0  0
   10.5894   -1.1464   -1.0771 H   0  0  0  0  0
   10.0801   -2.0545    0.3434 H   0  0  0  0  0
    9.4813   -0.9169    2.4440 H   0  0  0  0  0
    9.7135    1.1266    3.8181 H   0  0  0  0  0
   10.6645    3.3974    0.2875 H   0  0  0  0  0
   10.4428    1.3674   -1.0873 H   0  0  0  0  0
   10.5330    4.2389    2.3736 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2440929

>  <PubChem CID>
9869458

>  <Formula>
C27H31N5O3

>  <Molecular Weight>
473.577000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m0/s1

>  <InChI Key>
KUWBXRGRMQZCSS-QHCPKHFHSA-N

