
 CHEMBL65893

121124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL65893

>  <PubChem CID>
44307188

>  <Formula>
C42H60N12O7

>  <Molecular Weight>
845.019000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-(heptan-4-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC(CCC)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C

>  <Isomeric SMILES>
CCCC(CCC)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C42H60N12O7/c1-7-11-28(12-8-2)51-40(59)35(17-30-20-44-23-48-30)52-36(56)21-46-42(61)37(24(3)4)54-38(57)25(5)49-39(58)33(15-27-18-45-32-14-10-9-13-31(27)32)53-41(60)34(50-26(6)55)16-29-19-43-22-47-29/h9-10,13-14,18-20,22-25,28,33-35,37,45H,7-8,11-12,15-17,21H2,1-6H3,(H,43,47)(H,44,48)(H,46,61)(H,49,58)(H,50,55)(H,51,59)(H,52,56)(H,53,60)(H,54,57)/t25-,33-,34-,35-,37-/m0/s1

>  <InChI Key>
NILFPYXOCUAFHU-CXGVEPOASA-N

