
 CHEMBL3350882

157162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3350882

>  <PubChem CID>
16153418

>  <Formula>
C58H72N12O13S2

>  <Molecular Weight>
1209.405000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-aminobutyl)-7,22-dibenzyl-25-[[(2S)-2-(carbamoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)N)C(=O)O)CC4=CC=CC=C4)C(C)O)CCCCN)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)N)C(=O)O)CC4=CC=CC=C4)[C@@H](C)O)CCCCN)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C58H72N12O13S2/c1-32-49(73)64-45(28-37-29-61-40-18-10-9-17-39(37)40)54(78)63-41(19-11-12-24-59)50(74)70-48(33(2)71)56(80)66-43(26-35-15-7-4-8-16-35)52(76)68-47(57(81)82)31-85-84-30-46(55(79)65-42(51(75)62-32)25-34-13-5-3-6-14-34)67-53(77)44(69-58(60)83)27-36-20-22-38(72)23-21-36/h3-10,13-18,20-23,29,32-33,41-48,61,71-72H,11-12,19,24-28,30-31,59H2,1-2H3,(H,62,75)(H,63,78)(H,64,73)(H,65,79)(H,66,80)(H,67,77)(H,68,76)(H,70,74)(H,81,82)(H3,60,69,83)/t32-,33+,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
AUSJXPHBBAYKTR-HFEZEVQOSA-N

