
 CHEMBL405408

148154  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405408

>  <PubChem CID>
44285239

>  <Formula>
C55H67N15O9S2

>  <Molecular Weight>
1146.357000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC5=CC=CC=C54)CC6=CN=CN6)NC(=O)C(CC7=CC=CC=C7)N)O

>  <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)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC5=CC=CC=C54)CC6=CN=CN6)NC(=O)[C@@H](CC7=CC=CC=C7)N)O

>  <InChI Std. ID>
InChI=1S/C55H67N15O9S2/c1-30(71)46(47(57)72)70-54(79)45-28-81-80-27-44(68-48(73)38(56)21-31-11-3-2-4-12-31)53(78)67-43(24-35-26-60-29-63-35)52(77)66-41(22-33-15-9-14-32-13-5-6-16-36(32)33)50(75)64-40(19-10-20-61-55(58)59)49(74)65-42(51(76)69-45)23-34-25-62-39-18-8-7-17-37(34)39/h2-9,11-18,25-26,29-30,38,40-46,62,71H,10,19-24,27-28,56H2,1H3,(H2,57,72)(H,60,63)(H,64,75)(H,65,74)(H,66,77)(H,67,78)(H,68,73)(H,69,76)(H,70,79)(H4,58,59,61)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1

>  <InChI Key>
AHKPRMYZYZMEDA-SCTWWAJVSA-N

