
 CHEMBL429166

156162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429166

>  <PubChem CID>
44298378

>  <Formula>
C60H73ClN12O8S2

>  <Molecular Weight>
1189.890000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-(2,2-dimethylpropyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)(C)CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)C[C@H]1C(=O)N[C@@H](CSSC[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=CN=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@@H](CC6=CC7=CC=CC=C7C=C6)C(=O)N

>  <InChI Std. ID>
InChI=1S/C60H73ClN12O8S2/c1-60(2,3)30-49-57(79)73-51(58(80)68-46(52(64)74)27-36-17-20-38-12-4-5-13-39(38)25-36)34-83-82-33-50(72-53(75)43(63)26-35-18-21-41(61)22-19-35)59(81)69-47(28-37-11-10-24-65-31-37)55(77)70-48(29-40-32-66-44-15-7-6-14-42(40)44)56(78)67-45(54(76)71-49)16-8-9-23-62/h4-7,10-15,17-22,24-25,31-32,43,45-51,66H,8-9,16,23,26-30,33-34,62-63H2,1-3H3,(H2,64,74)(H,67,78)(H,68,80)(H,69,81)(H,70,77)(H,71,76)(H,72,75)(H,73,79)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1

>  <InChI Key>
ASEVWZTXHWQCAK-LIAWXVJMSA-N

