
 CHEMBL275946

106111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL275946

>  <PubChem CID>
10509332

>  <Formula>
C43H50FN9O3

>  <Molecular Weight>
759.931000

>  <IUPAC Name>
(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)NCC5=CC=CC=C5)CC6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC5=CC=CC=C5)CC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C43H50FN9O3/c44-34-17-15-32(16-18-34)27-53-29-33(28-52-22-7-8-23-52)36-20-19-35(25-39(36)53)49-43(56)51-38(24-30-10-3-1-4-11-30)41(55)50-37(14-9-21-47-42(45)46)40(54)48-26-31-12-5-2-6-13-31/h1-6,10-13,15-20,25,29,37-38H,7-9,14,21-24,26-28H2,(H,48,54)(H,50,55)(H4,45,46,47)(H2,49,51,56)/t37-,38-/m0/s1

>  <InChI Key>
BIGFAABVAZSDBH-UWXQCODUSA-N

