
 CHEMBL3142174

112116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142174

>  <PubChem CID>
90662796

>  <Formula>
C39H56N10O6S

>  <Molecular Weight>
793.001000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C39H56N10O6S/c40-38(41)44-17-7-1-2-16-33(50)46-29(22-27-13-9-19-56-27)35(52)48-23-26-12-4-3-10-24(26)20-32(48)36(53)49-30-15-6-5-11-25(30)21-31(49)34(51)47-28(37(54)55)14-8-18-45-39(42)43/h3-4,9-10,12-13,19,25,28-32H,1-2,5-8,11,14-18,20-23H2,(H,46,50)(H,47,51)(H,54,55)(H4,40,41,44)(H4,42,43,45)/t25?,28-,29-,30?,31-,32-/m0/s1

>  <InChI Key>
KLJPNEHTISTCIP-WKUHWAOOSA-N

