
 CHEMBL2170390

114116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170390

>  <PubChem CID>
71456973

>  <Formula>
C40H54N12O8

>  <Molecular Weight>
830.948000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoacetyl)hydrazinyl]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNNC(=O)CN

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C40H54N12O8/c41-22-33(54)52-46-23-34(55)47-30(20-26-13-6-2-7-14-26)37(58)51-32(24-53)39(60)50-31(21-27-15-8-3-9-16-27)38(59)48-28(17-10-18-45-40(43)44)36(57)49-29(35(42)56)19-25-11-4-1-5-12-25/h1-9,11-16,28-32,46,53H,10,17-24,41H2,(H2,42,56)(H,47,55)(H,48,59)(H,49,57)(H,50,60)(H,51,58)(H,52,54)(H4,43,44,45)/t28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
SMDXCXGYILFFLE-XDIGFQIYSA-N

