
 CHEMBL420581

111114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL420581

>  <PubChem CID>
44317278

>  <Formula>
C40H56N10O5

>  <Molecular Weight>
756.953000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(dimethylamino)hexanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCNC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)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](CCCCN(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C40H56N10O5/c1-4-5-18-43-33(22-29-24-42-26-46-29)39(54)48-34(20-27-13-7-6-8-14-27)40(55)47-32(17-11-12-19-50(2)3)38(53)49-35(37(52)45-25-36(41)51)21-28-23-44-31-16-10-9-15-30(28)31/h6-10,13-16,23-24,26,32-35,43-44H,4-5,11-12,17-22,25H2,1-3H3,(H2,41,51)(H,42,46)(H,45,52)(H,47,55)(H,48,54)(H,49,53)/t32-,33-,34+,35-/m0/s1

>  <InChI Key>
CISIOQFTZFUVDT-KMSCUOMXSA-N

