
 CHEMBL1802370

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

>  <Chemical Name>
CHEMBL1802370

>  <PubChem CID>
53363625

>  <Formula>
C41H55N11O7

>  <Molecular Weight>
813.961000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C(=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>
CC[C@@H](C(=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/C41H55N11O7/c1-2-29(49-39(58)32(22-27-15-8-4-9-16-27)48-35(54)25-47-34(53)24-42)37(56)52-33(23-28-17-10-5-11-18-28)40(59)50-30(19-12-20-46-41(44)45)38(57)51-31(36(43)55)21-26-13-6-3-7-14-26/h3-11,13-18,29-33H,2,12,19-25,42H2,1H3,(H2,43,55)(H,47,53)(H,48,54)(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H4,44,45,46)/t29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
BLPGOOVQJIDZLB-ZTTXAYQISA-N

