
 CHEMBL106184

126127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL106184

>  <PubChem CID>
10509839

>  <Formula>
C42H65N11O7S

>  <Molecular Weight>
868.112000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-(3-aminopropyl)amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
QVIGVXISBGCZTI-ZZTWKDBPSA-N

