
 CHEMBL1923663

116120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1923663

>  <PubChem CID>
56850936

>  <Formula>
C44H54N12O6

>  <Molecular Weight>
846.994000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC(CCC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C44H54N12O6/c1-27(57)52-35(19-18-28-11-4-2-5-12-28)41(60)56-38(23-31-25-48-26-51-31)43(62)55-37(21-29-13-6-3-7-14-29)42(61)53-34(17-10-20-49-44(46)47)40(59)54-36(39(45)58)22-30-24-50-33-16-9-8-15-32(30)33/h2-9,11-16,24-26,34-38,50H,10,17-23H2,1H3,(H2,45,58)(H,48,51)(H,52,57)(H,53,61)(H,54,59)(H,55,62)(H,56,60)(H4,46,47,49)/t34-,35-,36-,37+,38-/m0/s1

>  <InChI Key>
ANGMCMXZFGHVPX-AKHKZFQHSA-N

