
 CHEMBL387648

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL387648

>  <PubChem CID>
16736169

>  <Formula>
C49H61N11O6

>  <Molecular Weight>
900.098000

>  <IUPAC Name>
N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[(benzylamino)methyl]benzamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)CNCC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)CNCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C49H61N11O6/c1-31(2)24-41(48(66)58-39(18-11-23-54-49(51)52)47(65)59-40(44(50)62)26-36-29-55-38-17-10-9-16-37(36)38)57-43(61)30-56-46(64)42(25-32-12-5-3-6-13-32)60-45(63)35-21-19-34(20-22-35)28-53-27-33-14-7-4-8-15-33/h3-10,12-17,19-22,29,31,39-42,53,55H,11,18,23-28,30H2,1-2H3,(H2,50,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,51,52,54)/t39-,40-,41-,42-/m0/s1

>  <InChI Key>
GXLPNCKJGKTUFT-IWWWZYECSA-N

