
 CHEMBL452403

157163  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL452403

>  <PubChem CID>
44574152

>  <Formula>
C61H74N10O10S2

>  <Molecular Weight>
1171.443000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-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>
3.7

>  <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)CCCCN)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)CCCCN)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/C61H74N10O10S2/c1-35(2)51(60(80)81)70-58(78)50-34-82-83-61(3,4)52(71-53(73)44(63)29-38-21-24-39-16-8-9-17-40(39)28-38)59(79)68-48(30-36-14-6-5-7-15-36)55(75)67-49(32-41-33-64-45-19-11-10-18-43(41)45)57(77)65-46(20-12-13-27-62)54(74)66-47(56(76)69-50)31-37-22-25-42(72)26-23-37/h5-11,14-19,21-26,28,33,35,44,46-52,64,72H,12-13,20,27,29-32,34,62-63H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,79)(H,69,76)(H,70,78)(H,71,73)(H,80,81)/t44-,46-,47-,48-,49-,50-,51-,52-/m0/s1

>  <InChI Key>
MVJFCZXJQXNACR-LBADJZPHSA-N

