
 CHEMBL1170045

112114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170045

>  <PubChem CID>
49799096

>  <Formula>
C39H57N9O7

>  <Molecular Weight>
763.941000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.800

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C39H57N9O7/c1-24(2)22-31(35(51)44-25(3)33(49)46-30(38(54)55)16-10-20-43-39(41)42)47-36(52)32-17-11-21-48(32)37(53)29(19-18-26-12-6-4-7-13-26)45-34(50)28(40)23-27-14-8-5-9-15-27/h4-9,12-15,24-25,28-32H,10-11,16-23,40H2,1-3H3,(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H,54,55)(H4,41,42,43)/t25-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
KAFTUSAAYTVFIY-YBEDAUBBSA-N

