
 CHEMBL1817692

130132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1817692

>  <PubChem CID>
53362203

>  <Formula>
C41H63N13O11S2

>  <Molecular Weight>
978.155000

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

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CC(=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)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)51-27(17-31(45)56)36(60)50-26(16-30(44)55)37(61)52-28(20-67-66-19-23(43)34(58)49-25(38(62)53-33)15-22-9-5-4-6-10-22)41(65)54-14-8-12-29(54)39(63)48-24(11-7-13-42)35(59)47-18-32(46)57/h4-6,9-10,21,23-29,33H,3,7-8,11-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,58)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1

>  <InChI Key>
DFJXMBVISWEOGV-VIZGXHJBSA-N

