
 CHEMBL1269133

 92 95  0  0  0  0  0  0  0  0999 V2000
    0.7362    4.2700   -0.4569 C   0  0  0  0  0
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    6.5157    0.4463    2.9562 H   0  0  0  0  0
   11.0604    0.1399    2.2711 H   0  0  0  0  0
   10.9771   -2.5979    2.6440 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1269133

>  <PubChem CID>
49788311

>  <Formula>
C33H48N6O5

>  <Molecular Weight>
608.784000

>  <IUPAC Name>
N-[(2S)-1-[[(2S,3S)-1-[[3-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC1=CC=CC(=C1)C(=O)N2CCC(CC2)CN)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC(=C1)C(=O)N2CCC(CC2)CN)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22-,27-,29-/m0/s1

>  <InChI Key>
HXLQLJFWNKMGET-NVLPUFGLSA-N

