
 CHEMBL265671

126128  0  0  0  0  0  0  0  0999 V2000
    6.1792    2.3161    6.3541 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL265671

>  <PubChem CID>
44264097

>  <Formula>
C42H70N8O6

>  <Molecular Weight>
783.072000

>  <IUPAC Name>
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-6-amino-2-(6-aminohexylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)C(CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NCCCCCCN

>  <Isomeric SMILES>
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NCCCCCCN

>  <InChI Std. ID>
InChI=1S/C42H70N8O6/c1-7-56-41(55)34(25-28(2)3)48-39(53)36(42(4,5)6)49-37(51)33(26-29-27-46-31-18-11-10-17-30(29)31)47-38(52)35-20-16-24-50(35)40(54)32(19-12-14-22-44)45-23-15-9-8-13-21-43/h10-11,17-18,27-28,32-36,45-46H,7-9,12-16,19-26,43-44H2,1-6H3,(H,47,52)(H,48,53)(H,49,51)/t32-,33-,34-,35+,36+/m0/s1

>  <InChI Key>
GTZOSACOASNOSD-YQYWCZHNSA-N

