
 CHEMBL431801

109113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL431801

>  <PubChem CID>
44322896

>  <Formula>
C42H51N11O5

>  <Molecular Weight>
789.942000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCC(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H51N11O5/c43-38(55)34(22-29-24-48-32-17-8-7-16-31(29)32)52-39(56)33(18-10-20-47-42(44)45)51-40(57)35(21-28-13-5-2-6-14-28)53-41(58)36(23-30-25-46-26-49-30)50-37(54)19-9-15-27-11-3-1-4-12-27/h1-8,11-14,16-17,24-26,33-36,48H,9-10,15,18-23H2,(H2,43,55)(H,46,49)(H,50,54)(H,51,57)(H,52,56)(H,53,58)(H4,44,45,47)/t33-,34-,35-,36-/m0/s1

>  <InChI Key>
CHNMWUKSZIMHIX-ZYADHFCISA-N

