
 CHEMBL2181307

 66 66  0  0  0  0  0  0  0  0999 V2000
    3.5199   -0.3417    2.7108 C   0  0  0  0  0
    3.5445    0.8589    1.7648 C   0  0  0  0  0
    2.6113    1.9499    2.3009 C   0  0  0  0  0
    4.9647    1.4390    1.5776 C   0  0  0  0  0
    5.9848    0.4805    0.9400 C   0  0  0  0  0
    5.6536    0.1420   -0.5319 C   0  0  0  0  0
    4.7814    0.6978   -1.1906 O   0  0  0  0  0
    6.4373   -0.8710   -1.0546 N   0  0  0  0  0
    6.1454   -1.4503   -2.3741 C   0  0  0  0  0
    7.4261   -2.0511   -2.9714 C   0  0  0  0  0
    7.2545   -2.4615   -4.4411 C   0  0  0  0  0
    8.5085   -3.1259   -5.0134 C   0  0  0  0  0
    9.5923   -2.1559   -5.0722 N   0  0  0  0  0
   10.1568   -1.8491   -6.1751 C   0  0  0  0  0
    9.9169   -2.2570   -7.4375 N   0  0  0  0  0
   11.1872   -0.9766   -6.1707 N   0  0  0  0  0
    5.0343   -2.5060   -2.1668 C   0  0  0  0  0
    5.2234   -3.7196   -2.2378 O   0  0  0  0  0
    3.8084   -1.9780   -1.8353 N   0  0  0  0  0
    2.6639   -2.8066   -1.4593 C   0  0  0  0  0
    2.7651   -3.2499    0.0086 C   0  0  0  0  0
    1.6634   -4.1786    0.4607 C   0  0  0  0  0
    1.7916   -5.5660    0.3136 C   0  0  0  0  0
    0.7761   -6.4186    0.7517 C   0  0  0  0  0
   -0.3781   -5.8932    1.3318 C   0  0  0  0  0
   -0.5194   -4.5149    1.4736 C   0  0  0  0  0
    0.4969   -3.6613    1.0433 C   0  0  0  0  0
    1.4100   -1.9495   -1.6758 C   0  0  0  0  0
    1.3327   -0.7672   -1.3493 O   0  0  0  0  0
    0.3474   -2.5791   -2.2578 N   0  0  0  0  0
    7.3290    1.0995    0.9861 N   0  0  0  0  0
    4.0904   -1.1826    2.3051 H   0  0  0  0  0
    2.4942   -0.6925    2.8644 H   0  0  0  0  0
    3.9401   -0.0864    3.6899 H   0  0  0  0  0
    3.1485    0.5348    0.7957 H   0  0  0  0  0
    2.9725    2.3479    3.2556 H   0  0  0  0  0
    1.6004    1.5589    2.4586 H   0  0  0  0  0
    2.5392    2.7817    1.5924 H   0  0  0  0  0
    5.3398    1.7587    2.5595 H   0  0  0  0  0
    4.8918    2.3483    0.9648 H   0  0  0  0  0
    6.0309   -0.4562    1.5057 H   0  0  0  0  0
    6.9604   -1.4455   -0.4045 H   0  0  0  0  0
    5.7607   -0.6615   -3.0342 H   0  0  0  0  0
    7.7468   -2.9178   -2.3806 H   0  0  0  0  0
    8.2331   -1.3111   -2.8987 H   0  0  0  0  0
    6.9953   -1.5817   -5.0414 H   0  0  0  0  0
    6.4224   -3.1695   -4.5336 H   0  0  0  0  0
    8.2615   -3.5679   -5.9842 H   0  0  0  0  0
    8.8144   -3.9596   -4.3702 H   0  0  0  0  0
    9.0147   -2.6890   -7.5822 H   0  0  0  0  0
   10.0709   -1.5170   -8.1138 H   0  0  0  0  0
   11.4729   -0.7919   -5.2134 H   0  0  0  0  0
   11.9739   -1.3140   -6.7139 H   0  0  0  0  0
    3.7184   -0.9628   -1.7153 H   0  0  0  0  0
    2.6388   -3.6765   -2.1265 H   0  0  0  0  0
    2.7751   -2.3709    0.6632 H   0  0  0  0  0
    3.7303   -3.7443    0.1839 H   0  0  0  0  0
    2.6904   -5.9927   -0.1271 H   0  0  0  0  0
    0.8899   -7.4947    0.6517 H   0  0  0  0  0
   -1.1645   -6.5591    1.6798 H   0  0  0  0  0
   -1.4167   -4.1036    1.9287 H   0  0  0  0  0
    0.3745   -2.5869    1.1710 H   0  0  0  0  0
    0.3063   -3.5843   -2.3594 H   0  0  0  0  0
   -0.5092   -2.0509   -2.3518 H   0  0  0  0  0
    7.2711    2.0278    0.5616 H   0  0  0  0  0
    7.9632    0.5709    0.3871 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181307

>  <PubChem CID>
71453914

>  <Formula>
C21H35N7O3

>  <Molecular Weight>
433.557000

>  <IUPAC Name>
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C21H35N7O3/c1-13(2)11-15(22)19(30)27-16(9-6-10-26-21(24)25)20(31)28-17(18(23)29)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12,22H2,1-2H3,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t15-,16-,17-/m0/s1

>  <InChI Key>
ZVGJPQMEEYQNAU-ULQDDVLXSA-N

