
 CHEMBL439077

165171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439077

>  <PubChem CID>
44368190

>  <Formula>
C63H76N12O12S2

>  <Molecular Weight>
1257.493000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-25-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-19-[(4-aminophenyl)methyl]-7,22-dibenzyl-10-[(1S)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)O)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N)C(=O)O)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C63H76N12O12S2/c1-36(76)54-62(85)72-50(30-38-14-6-3-7-15-38)59(82)74-53(63(86)87)35-89-88-34-52(73-55(78)45(66)28-39-21-25-43(77)26-22-39)61(84)70-48(29-37-12-4-2-5-13-37)57(80)69-49(31-40-19-23-42(65)24-20-40)58(81)71-51(32-41-33-67-46-17-9-8-16-44(41)46)60(83)68-47(56(79)75-54)18-10-11-27-64/h2-9,12-17,19-26,33,36,45,47-54,67,76-77H,10-11,18,27-32,34-35,64-66H2,1H3,(H,68,83)(H,69,80)(H,70,84)(H,71,81)(H,72,85)(H,73,78)(H,74,82)(H,75,79)(H,86,87)/t36-,45+,47-,48+,49-,50-,51-,52+,53-,54-/m0/s1

>  <InChI Key>
CGKCQZCBEXFSFW-NHHOLAQASA-N

