
 CHEMBL3142190

104108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142190

>  <PubChem CID>
90662812

>  <Formula>
C38H52N8O6

>  <Molecular Weight>
716.884000

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

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CC=C5)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=CC=C5)NC(=O)CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H52N8O6/c39-18-8-17-33(47)43-29(20-24-10-2-1-3-11-24)35(49)45-23-27-14-5-4-12-25(27)21-32(45)36(50)46-30-16-7-6-13-26(30)22-31(46)34(48)44-28(37(51)52)15-9-19-42-38(40)41/h1-5,10-12,14,26,28-32H,6-9,13,15-23,39H2,(H,43,47)(H,44,48)(H,51,52)(H4,40,41,42)/t26?,28-,29-,30?,31-,32-/m0/s1

>  <InChI Key>
FDTLSGIHPYBNMY-IEZNANHPSA-N

