
 CHEMBL447177

161166  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL447177

>  <PubChem CID>
44560898

>  <Formula>
C58H72ClN15O13S2

>  <Molecular Weight>
1286.876000

>  <IUPAC Name>
2-[[(2R)-2-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]acetic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
17

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

>  <Isomeric SMILES>
C[C@H]([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=CC=C(C=C4)NC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@H](CC6=CC=C(C=C6)NC(=O)N)C(=O)NCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C58H72ClN15O13S2/c1-30(75)48-56(85)73-46(55(84)69-42(50(79)65-27-47(76)77)23-32-11-17-36(18-12-32)66-57(62)86)29-89-88-28-45(72-49(78)39(61)22-31-9-15-35(59)16-10-31)54(83)70-43(24-33-13-19-37(20-14-33)67-58(63)87)52(81)71-44(25-34-26-64-40-7-3-2-6-38(34)40)53(82)68-41(51(80)74-48)8-4-5-21-60/h2-3,6-7,9-20,26,30,39,41-46,48,64,75H,4-5,8,21-25,27-29,60-61H2,1H3,(H,65,79)(H,68,82)(H,69,84)(H,70,83)(H,71,81)(H,72,78)(H,73,85)(H,74,80)(H,76,77)(H3,62,66,86)(H3,63,67,87)/t30-,39-,41+,42-,43+,44-,45-,46+,48+/m1/s1

>  <InChI Key>
AYMGLXRMUVDDGT-OUPMBCEASA-N

