
 CHEMBL450815

 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL450815

>  <PubChem CID>
24894090

>  <Formula>
C30H40N10O2

>  <Molecular Weight>
572.718000

>  <IUPAC Name>
5-[[(2S)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]-1-[3-(diaminomethylideneamino)propyl]-N-[2-(1H-indol-3-yl)ethyl]indole-2-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1=CC2=C(C=C1)N(C(=C2)C(=O)NCCC3=CNC4=CC=CC=C43)CCCN=C(N)N)N=C(N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NC1=CC2=C(C=C1)N(C(=C2)C(=O)NCCC3=CNC4=CC=CC=C43)CCCN=C(N)N)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C30H40N10O2/c1-18(2)14-24(39-30(33)34)27(41)38-21-8-9-25-20(15-21)16-26(40(25)13-5-11-36-29(31)32)28(42)35-12-10-19-17-37-23-7-4-3-6-22(19)23/h3-4,6-9,15-18,24,37H,5,10-14H2,1-2H3,(H,35,42)(H,38,41)(H4,31,32,36)(H4,33,34,39)/t24-/m0/s1

>  <InChI Key>
CREJDTXJRYWTPO-DEOSSOPVSA-N

