
 CHEMBL2170397

113115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170397

>  <PubChem CID>
71462362

>  <Formula>
C40H54N12O7

>  <Molecular Weight>
814.949000

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

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
CN(CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C40H54N12O7/c1-52(51-39(59)32(22-28-16-9-4-10-17-28)47-34(54)24-46-33(53)23-41)25-35(55)48-31(21-27-14-7-3-8-15-27)38(58)49-29(18-11-19-45-40(43)44)37(57)50-30(36(42)56)20-26-12-5-2-6-13-26/h2-10,12-17,29-32H,11,18-25,41H2,1H3,(H2,42,56)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H4,43,44,45)/t29-,30-,31-,32-/m0/s1

>  <InChI Key>
DIPAGBRCRMJVQW-YDPTYEFTSA-N

