
 CHEMBL2369756

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

>  <Chemical Name>
CHEMBL2369756

>  <PubChem CID>
73356069

>  <Formula>
C58H69ClN12O9S2

>  <Molecular Weight>
1177.835000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)C)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)C(=O)N)O

>  <Isomeric SMILES>
C[C@@H]([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)C)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@@H](CC6=CC7=CC=CC=C7C=C6)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C58H69ClN12O9S2/c1-33(72)50-57(79)68-47(55(77)66-45(51(62)73)26-35-16-19-37-11-3-4-12-38(37)24-35)31-81-82-32-48(69-52(74)42(61)25-34-17-20-40(59)21-18-34)58(80)71(2)49(27-36-10-9-23-63-29-36)56(78)67-46(28-39-30-64-43-14-6-5-13-41(39)43)54(76)65-44(53(75)70-50)15-7-8-22-60/h3-6,9-14,16-21,23-24,29-30,33,42,44-50,64,72H,7-8,15,22,25-28,31-32,60-61H2,1-2H3,(H2,62,73)(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,74)(H,70,75)/t33-,42-,44-,45-,46+,47+,48-,49-,50+/m0/s1

>  <InChI Key>
AOPLAOVEFIRXSX-HESZJGRPSA-N

