
 CHEMBL3349669

151157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349669

>  <PubChem CID>
118718506

>  <Formula>
C58H70N12O9S2

>  <Molecular Weight>
1143.393000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)N)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C58H70N12O9S2/c1-33(2)50-58(79)69-49(56(77)65-45(51(61)72)26-34-17-20-40(71)21-18-34)32-81-80-31-48(68-52(73)42(60)25-35-16-19-37-11-3-4-12-38(37)24-35)57(78)66-46(27-36-10-9-23-62-29-36)54(75)67-47(28-39-30-63-43-14-6-5-13-41(39)43)55(76)64-44(53(74)70-50)15-7-8-22-59/h3-6,9-14,16-21,23-24,29-30,33,42,44-50,63,71H,7-8,15,22,25-28,31-32,59-60H2,1-2H3,(H2,61,72)(H,64,76)(H,65,77)(H,66,78)(H,67,75)(H,68,73)(H,69,79)(H,70,74)/t42-,44-,45-,46-,47+,48+,49-,50-/m0/s1

>  <InChI Key>
BMLPGCYZXNMZMO-WUIGHQTRSA-N

