
 CHEMBL405335

151155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405335

>  <PubChem CID>
10898423

>  <Formula>
C52H74N16O9

>  <Molecular Weight>
1067.267000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C52H74N16O9/c1-30(2)44(45(54)71)67-50(76)42-19-12-22-68(42)51(77)38(17-9-10-20-53)63-43(70)28-60-46(72)40(24-33-26-59-36-16-8-7-15-35(33)36)66-47(73)37(18-11-21-58-52(55)56)64-48(74)39(23-32-13-5-4-6-14-32)65-49(75)41(62-31(3)69)25-34-27-57-29-61-34/h4-8,13-16,26-27,29-30,37-42,44,59H,9-12,17-25,28,53H2,1-3H3,(H2,54,71)(H,57,61)(H,60,72)(H,62,69)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)(H4,55,56,58)/t37-,38-,39+,40-,41-,42-,44-/m0/s1

>  <InChI Key>
CZJLEWKLJVYQIZ-NTACYJAKSA-N

