
 BIBO-3304 free base

 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.5037    1.1414   -3.6857 C   0  0  0  0  0
   -1.2878    0.3568   -2.5564 C   0  0  0  0  0
   -0.0639    0.4121   -1.8825 C   0  0  0  0  0
    0.9744    1.2362   -2.3409 C   0  0  0  0  0
    0.7294    2.0344   -3.4754 C   0  0  0  0  0
   -0.4976    1.9873   -4.1410 C   0  0  0  0  0
    2.3424    1.3099   -1.6615 C   0  0  0  0  0
    2.4863    2.4959   -0.7051 C   0  0  0  0  0
    2.9851    3.7213   -1.1831 C   0  0  0  0  0
    3.1541    4.8113   -0.3261 C   0  0  0  0  0
    2.8301    4.6947    1.0227 C   0  0  0  0  0
    2.3183    3.4956    1.5102 C   0  0  0  0  0
    2.1339    2.4096    0.6511 C   0  0  0  0  0
    2.8140   -0.0186   -1.0195 C   0  0  0  0  0
    2.2314   -0.5907   -0.0982 O   0  0  0  0  0
    3.9932   -0.5184   -1.5243 N   0  0  0  0  0
    4.6143   -1.7233   -0.9743 C   0  0  0  0  0
    4.1059   -2.9729   -1.6974 C   0  0  0  0  0
    4.6303   -4.2531   -1.0444 C   0  0  0  0  0
    3.9882   -5.5013   -1.6485 C   0  0  0  0  0
    4.5987   -6.6645   -1.0139 N   0  0  0  0  0
    3.9668   -7.7740   -0.9999 C   0  0  0  0  0
    2.7596   -8.0993   -1.5096 N   0  0  0  0  0
    4.5171   -8.8481   -0.3944 N   0  0  0  0  0
    6.1243   -1.5037   -1.1468 C   0  0  0  0  0
    6.6920   -1.6150   -2.2314 O   0  0  0  0  0
    6.7419   -0.9784   -0.0324 N   0  0  0  0  0
    8.1413   -0.6314   -0.0536 C   0  0  0  0  0
    8.5658    0.0599    1.2153 C   0  0  0  0  0
    7.9454    1.2480    1.6310 C   0  0  0  0  0
    8.3645    1.9021    2.7931 C   0  0  0  0  0
    9.4153    1.3821    3.5591 C   0  0  0  0  0
   10.0410    0.2011    3.1389 C   0  0  0  0  0
    9.6178   -0.4559    1.9820 C   0  0  0  0  0
    9.9244    2.1088    4.7751 C   0  0  0  0  0
   10.9813    3.0190    4.4014 N   0  0  0  0  0
   11.8889    3.4470    5.3180 C   0  0  0  0  0
   11.9696    3.0712    6.4765 O   0  0  0  0  0
   12.7440    4.3645    4.8007 N   0  0  0  0  0
   -2.4571    1.0979   -4.2050 H   0  0  0  0  0
   -2.0735   -0.3013   -2.1937 H   0  0  0  0  0
    0.0571   -0.2078   -0.9971 H   0  0  0  0  0
    1.4978    2.7056   -3.8528 H   0  0  0  0  0
   -0.6669    2.6118   -5.0142 H   0  0  0  0  0
    3.0595    1.4909   -2.4783 H   0  0  0  0  0
    3.2476    3.8390   -2.2321 H   0  0  0  0  0
    3.5381    5.7519   -0.7122 H   0  0  0  0  0
    2.9676    5.5394    1.6922 H   0  0  0  0  0
    2.0578    3.4018    2.5614 H   0  0  0  0  0
    1.7187    1.4919    1.0634 H   0  0  0  0  0
    4.4266   -0.1065   -2.3410 H   0  0  0  0  0
    4.3706   -1.7913    0.0925 H   0  0  0  0  0
    4.3948   -2.9523   -2.7557 H   0  0  0  0  0
    3.0083   -2.9808   -1.6752 H   0  0  0  0  0
    4.4242   -4.2326    0.0335 H   0  0  0  0  0
    5.7203   -4.3094   -1.1541 H   0  0  0  0  0
    4.1727   -5.5323   -2.7282 H   0  0  0  0  0
    2.9060   -5.4597   -1.4797 H   0  0  0  0  0
    2.4064   -7.4431   -2.1939 H   0  0  0  0  0
    2.7381   -9.0462   -1.8696 H   0  0  0  0  0
    5.3539   -8.5614    0.1052 H   0  0  0  0  0
    3.8696   -9.3059    0.2349 H   0  0  0  0  0
    6.2438   -0.9360    0.8481 H   0  0  0  0  0
    8.3381    0.0188   -0.9140 H   0  0  0  0  0
    8.7061   -1.5579   -0.2087 H   0  0  0  0  0
    7.1342    1.6763    1.0445 H   0  0  0  0  0
    7.8710    2.8251    3.0903 H   0  0  0  0  0
   10.8734   -0.2072    3.7094 H   0  0  0  0  0
   10.1262   -1.3691    1.6791 H   0  0  0  0  0
   10.2859    1.3973    5.5270 H   0  0  0  0  0
    9.1240    2.6917    5.2456 H   0  0  0  0  0
   10.7884    3.6557    3.6437 H   0  0  0  0  0
   13.0074    4.2436    3.8337 H   0  0  0  0  0
   13.5062    4.5970    5.4252 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 73  1  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
BIBO-3304 free base

>  <PubChem CID>
5311022

>  <Formula>
C29H35N7O3

>  <Molecular Weight>
529.645000

>  <IUPAC Name>
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
6

>  <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)CNC(=O)N

>  <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)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1

>  <InChI Key>
TVMJSGGZULFVCZ-XMMPIXPASA-N

