
 CHEMBL509042

154160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL509042

>  <PubChem CID>
44574153

>  <Formula>
C60H72N10O10S2

>  <Molecular Weight>
1157.416000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)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=CC=C(C=C2)O)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC7=CC=CC=C7C=C6)N)(C)C

>  <InChI Std. ID>
InChI=1S/C60H72N10O10S2/c1-34(2)50(59(79)80)69-57(77)49-33-81-82-60(3,4)51(70-52(72)43(62)28-37-20-23-38-15-8-9-16-39(38)27-37)58(78)67-47(29-35-13-6-5-7-14-35)54(74)66-48(31-40-32-63-44-18-11-10-17-42(40)44)56(76)64-45(19-12-26-61)53(73)65-46(55(75)68-49)30-36-21-24-41(71)25-22-36/h5-11,13-18,20-25,27,32,34,43,45-51,63,71H,12,19,26,28-31,33,61-62H2,1-4H3,(H,64,76)(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,77)(H,70,72)(H,79,80)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1

>  <InChI Key>
MVVHNWQIPALKMV-LIAWXVJMSA-N

