
 CHEMBL190551

133135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL190551

>  <PubChem CID>
11251592

>  <Formula>
C45H67N13O8

>  <Molecular Weight>
918.114000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C45H67N13O8/c1-3-4-16-35(54-30(2)59)42(64)53-27-39(61)55-36(18-10-11-20-46)43(65)56-37(24-31-13-6-5-7-14-31)44(66)58(22-12-21-50-45(48)49)29-41(63)57(28-40(62)52-26-38(47)60)23-19-32-25-51-34-17-9-8-15-33(32)34/h5-9,13-15,17,25,35-37,51H,3-4,10-12,16,18-24,26-29,46H2,1-2H3,(H2,47,60)(H,52,62)(H,53,64)(H,54,59)(H,55,61)(H,56,65)(H4,48,49,50)/t35-,36-,37+/m0/s1

>  <InChI Key>
AIGFLHWPHRJXFZ-AGSXMJPOSA-N

