
 CHEMBL269353

146150  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL269353

>  <PubChem CID>
44319453

>  <Formula>
C53H71N13O9

>  <Molecular Weight>
1034.233000

>  <IUPAC Name>
(2R,5S,8R,11S,14S,23R)-23-[[(2S)-2-acetamidohexanoyl]amino]-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-yl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)C4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)C4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C53H71N13O9/c1-3-4-21-39(60-32(2)67)47(70)63-41-25-26-44(68)57-27-14-13-23-38(46(54)69)61-52(75)45(36-31-59-37-22-12-11-20-35(36)37)66-49(72)40(24-15-28-58-53(55)56)62-50(73)42(29-33-16-7-5-8-17-33)65-51(74)43(64-48(41)71)30-34-18-9-6-10-19-34/h5-12,16-20,22,31,38-43,45,59H,3-4,13-15,21,23-30H2,1-2H3,(H2,54,69)(H,57,68)(H,60,67)(H,61,75)(H,62,73)(H,63,70)(H,64,71)(H,65,74)(H,66,72)(H4,55,56,58)/t38-,39-,40+,41+,42-,43+,45-/m0/s1

>  <InChI Key>
CKQIBJSQVJIXNR-YHBZMUPYSA-N

