
 CHEMBL309213

101105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL309213

>  <PubChem CID>
44317053

>  <Formula>
C38H47N11O5

>  <Molecular Weight>
737.866000

>  <IUPAC Name>
(2R)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(butylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCNC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N

>  <Isomeric SMILES>
CCCCN[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C38H47N11O5/c1-2-3-13-42-30(16-26-19-40-22-45-26)36(52)47-31(14-24-9-5-4-6-10-24)37(53)49-33(17-27-20-41-23-46-27)38(54)48-32(35(51)44-21-34(39)50)15-25-18-43-29-12-8-7-11-28(25)29/h4-12,18-20,22-23,30-33,42-43H,2-3,13-17,21H2,1H3,(H2,39,50)(H,40,45)(H,41,46)(H,44,51)(H,47,52)(H,48,54)(H,49,53)/t30-,31+,32-,33-/m0/s1

>  <InChI Key>
BYYGKIBKXHSGBW-YGXYGYJOSA-N

