
 CHEMBL1793829

161167  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793829

>  <PubChem CID>
56668285

>  <Formula>
C55H80N14O11S

>  <Molecular Weight>
1145.392000

>  <IUPAC Name>
(2S,3aS,7aS)-1-[1-[(3R)-2-[(2S,5S)-5-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(hydroxymethyl)-4-oxo-6-thiophen-2-ylhexanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C=C(C1CC2=CC=CC=C2CN1C(=O)C(CC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)CO)N6C7CCCCC7CC6C(=O)O

>  <Isomeric SMILES>
C=C([C@H]1CC2=CC=CC=C2CN1C(=O)[C@@H](CC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)CO)N6[C@H]7CCCC[C@H]7C[C@H]6C(=O)O

>  <InChI Std. ID>
InChI=1S/C55H80N14O11S/c1-31(69-41-16-5-4-11-33(41)23-45(69)53(79)80)43-22-32-10-2-3-12-34(32)28-67(43)50(76)35(30-70)24-46(72)40(26-37-13-9-21-81-37)64-47(73)27-63-49(75)44-25-36(71)29-68(44)52(78)42-17-8-20-66(42)51(77)39(15-7-19-62-55(59)60)65-48(74)38(56)14-6-18-61-54(57)58/h2-3,9-10,12-13,21,33,35-36,38-45,70-71H,1,4-8,11,14-20,22-30,56H2,(H,63,75)(H,64,73)(H,65,74)(H,79,80)(H4,57,58,61)(H4,59,60,62)/t33-,35-,36+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1

>  <InChI Key>
FZFMUAZXNFWNCL-NHHPSZOVSA-N

