
 CHEMBL408379

177181  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408379

>  <PubChem CID>
11643822

>  <Formula>
C60H97Cl2N9O9

>  <Molecular Weight>
1159.390000

>  <IUPAC Name>
2-[4-[11-[[11-[[1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidin-4-yl]amino]-11-oxoundecyl]-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]amino]undecanoylamino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
10.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCCCCCCCCN(CCCCCCCCCCC(=O)NC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)CC(=O)NCC5CCNCC5)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCCCCCCCCN(CCCCCCCCCCC(=O)NC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)CC(=O)NCC5CCNCC5)Cl)N

>  <InChI Std. ID>
InChI=1S/C60H97Cl2N9O9/c1-77-54-41-52(63)50(61)39-48(54)59(75)79-37-35-69-31-23-46(24-32-69)67-56(72)19-15-11-7-3-5-9-13-17-29-71(44-58(74)66-43-45-21-27-65-28-22-45)30-18-14-10-6-4-8-12-16-20-57(73)68-47-25-33-70(34-26-47)36-38-80-60(76)49-40-51(62)53(64)42-55(49)78-2/h39-42,45-47,65H,3-38,43-44,63-64H2,1-2H3,(H,66,74)(H,67,72)(H,68,73)

>  <InChI Key>
BEQNXXXLZQEDLW-UHFFFAOYSA-N

