
 CHEMBL3142191

101105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142191

>  <PubChem CID>
90662813

>  <Formula>
C36H50N8O6S

>  <Molecular Weight>
722.906000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-(4-aminobutanoylamino)-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=CS5)NC(=O)CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C36H50N8O6S/c37-15-5-14-31(45)41-27(20-25-11-7-17-51-25)33(47)43-21-24-10-2-1-8-22(24)18-30(43)34(48)44-28-13-4-3-9-23(28)19-29(44)32(46)42-26(35(49)50)12-6-16-40-36(38)39/h1-2,7-8,10-11,17,23,26-30H,3-6,9,12-16,18-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)/t23?,26-,27-,28?,29-,30-/m0/s1

>  <InChI Key>
WCCJEMMVBJGFHM-ONMSLFJFSA-N

