
 CHEMBL3349610

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

>  <Chemical Name>
CHEMBL3349610

>  <PubChem CID>
118718465

>  <Formula>
C52H71N11O10S2

>  <Molecular Weight>
1074.327000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N

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

>  <InChI Std. ID>
InChI=1S/C52H71N11O10S2/c1-28(2)41-50(72)60-40(49(71)62-42(29(3)64)44(55)66)27-74-75-52(4,5)43(63-45(67)35(54)23-30-13-7-6-8-14-30)51(73)59-38(24-31-18-20-33(65)21-19-31)47(69)58-39(25-32-26-56-36-16-10-9-15-34(32)36)48(70)57-37(46(68)61-41)17-11-12-22-53/h6-10,13-16,18-21,26,28-29,35,37-43,56,64-65H,11-12,17,22-25,27,53-54H2,1-5H3,(H2,55,66)(H,57,70)(H,58,69)(H,59,73)(H,60,72)(H,61,68)(H,62,71)(H,63,67)/t29-,35-,37+,38+,39-,40+,41+,42+,43+/m1/s1

>  <InChI Key>
AZWRXXBRHTVTIO-BILPEMFQSA-N

