
 CHEMBL1819439

142144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1819439

>  <PubChem CID>
56672274

>  <Formula>
C45H69N13O13S2

>  <Molecular Weight>
1064.245000

>  <IUPAC Name>
(2S)-N-[(2S)-4-(2-aminobutanoylamino)-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)O)C(=O)N3CCCC3C(=O)NC(CCNC(=O)C(CC)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCNC(=O)C(CC)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C45H69N13O13S2/c1-4-23(3)36-44(70)53-26(13-14-33(47)60)39(65)54-29(19-34(48)61)40(66)56-30(21-72-73-22-32(59)43(69)55-28(41(67)57-36)18-24-10-7-6-8-11-24)45(71)58-17-9-12-31(58)42(68)52-27(38(64)51-20-35(49)62)15-16-50-37(63)25(46)5-2/h6-8,10-11,23,25-32,36,59H,4-5,9,12-22,46H2,1-3H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,64)(H,52,68)(H,53,70)(H,54,65)(H,55,69)(H,56,66)(H,57,67)/t23-,25?,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

>  <InChI Key>
GHLPGALHAQWKFK-RKDJKBHHSA-N

