
 CHEMBL3349676

150156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349676

>  <PubChem CID>
10772578

>  <Formula>
C58H70N12O8S2

>  <Molecular Weight>
1127.394000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-phenylpropanoyl]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>
4.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

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

>  <InChI Std. ID>
InChI=1S/C58H70N12O8S2/c1-34(2)50-58(78)69-49(56(76)65-45(51(61)71)27-36-21-22-38-16-6-7-17-39(38)25-36)33-80-79-32-48(68-52(72)42(60)26-35-13-4-3-5-14-35)57(77)66-46(28-37-15-12-24-62-30-37)54(74)67-47(29-40-31-63-43-19-9-8-18-41(40)43)55(75)64-44(53(73)70-50)20-10-11-23-59/h3-9,12-19,21-22,24-25,30-31,34,42,44-50,63H,10-11,20,23,26-29,32-33,59-60H2,1-2H3,(H2,61,71)(H,64,75)(H,65,76)(H,66,77)(H,67,74)(H,68,72)(H,69,78)(H,70,73)/t42-,44-,45-,46-,47+,48+,49-,50-/m0/s1

>  <InChI Key>
AXVKTGVAIQSFOE-WUIGHQTRSA-N

