
 CHEMBL2170396

121123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170396

>  <PubChem CID>
71449832

>  <Formula>
C42H58N12O9

>  <Molecular Weight>
875.001000

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

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <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)CN(CC(CO)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=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)CN(CC(CO)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C42H58N12O9/c43-22-35(57)48-23-36(58)49-34(21-29-15-8-3-9-16-29)41(63)53-54(24-30(56)26-55)25-37(59)50-33(20-28-13-6-2-7-14-28)40(62)51-31(17-10-18-47-42(45)46)39(61)52-32(38(44)60)19-27-11-4-1-5-12-27/h1-9,11-16,30-34,55-56H,10,17-26,43H2,(H2,44,60)(H,48,57)(H,49,58)(H,50,59)(H,51,62)(H,52,61)(H,53,63)(H4,45,46,47)/t30?,31-,32-,33-,34-/m0/s1

>  <InChI Key>
OKGLWUOAPMXSNZ-ILZVRDPESA-N

