
 CHEMBL1775057

128132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1775057

>  <PubChem CID>
54579988

>  <Formula>
C47H59N13O9

>  <Molecular Weight>
950.071000

>  <IUPAC Name>
(2S,5S,8S,11R,14S,17S,20S)-11-(2-amino-2-oxoethyl)-8,17-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)C(=O)N)CC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)C(=O)N)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C47H59N13O9/c1-26-41(64)57-34(21-27-11-4-2-5-12-27)44(67)56-32(40(49)63)18-19-39(62)55-33(17-10-20-52-47(50)51)42(65)59-36(23-29-25-53-31-16-9-8-15-30(29)31)46(69)58-35(22-28-13-6-3-7-14-28)45(68)60-37(24-38(48)61)43(66)54-26/h2-9,11-16,25-26,32-37,53H,10,17-24H2,1H3,(H2,48,61)(H2,49,63)(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,69)(H,59,65)(H,60,68)(H4,50,51,52)/t26-,32-,33-,34-,35-,36-,37+/m0/s1

>  <InChI Key>
AFDXFHGCOAOFDA-AGJFGXBPSA-N

