
 CHEMBL1170220

115118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170220

>  <PubChem CID>
49799098

>  <Formula>
C42H57N9O7

>  <Molecular Weight>
799.974000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C42H57N9O7/c1-25(2)22-33(38(54)47-26(3)36(52)48-32(41(57)58)18-10-20-46-42(44)45)49-39(55)35-19-11-21-51(35)40(56)34(24-29-16-9-15-28-14-7-8-17-30(28)29)50-37(53)31(43)23-27-12-5-4-6-13-27/h4-9,12-17,25-26,31-35H,10-11,18-24,43H2,1-3H3,(H,47,54)(H,48,52)(H,49,55)(H,50,53)(H,57,58)(H4,44,45,46)/t26-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
KXRIOYLSJCAEGF-LEOAUMQFSA-N

