
 CHEMBL434966

125129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL434966

>  <PubChem CID>
44278193

>  <Formula>
C47H62N10O6

>  <Molecular Weight>
863.077000

>  <IUPAC Name>
N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(pentanoylamino)-5-propan-2-yl-3,4-dihydro-1H-naphthalene-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC(=O)NC1(CCC2=C(C1)C=CC=C2C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N

>  <Isomeric SMILES>
CCCCC(=O)NC1(CCC2=C(C1)C=CC=C2C(C)C)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)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C47H62N10O6/c1-4-5-20-41(59)57-47(22-21-34-31(26-47)15-11-17-33(34)29(2)3)45(63)56-38(24-30-13-7-6-8-14-30)44(62)54-37(19-12-23-51-46(49)50)43(61)55-39(42(60)53-28-40(48)58)25-32-27-52-36-18-10-9-16-35(32)36/h6-11,13-18,27,29,37-39,52H,4-5,12,19-26,28H2,1-3H3,(H2,48,58)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H,57,59)(H4,49,50,51)/t37-,38+,39-,47?/m0/s1

>  <InChI Key>
CKBIMPTXKZDQRF-LSEIOZHPSA-N

