
 CHEMBL191120

130132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL191120

>  <PubChem CID>
11251566

>  <Formula>
C44H65N13O8

>  <Molecular Weight>
904.087000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-(1H-indol-3-ylmethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(CC2=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[C@@H](CCCN=C(N)N)C(=O)N(CC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C44H65N13O8/c1-3-4-16-33(53-28(2)58)40(62)52-25-38(60)54-34(18-10-11-20-45)41(63)56-36(22-29-13-6-5-7-14-29)42(64)55-35(19-12-21-49-44(47)48)43(65)57(27-39(61)51-24-37(46)59)26-30-23-50-32-17-9-8-15-31(30)32/h5-9,13-15,17,23,33-36,50H,3-4,10-12,16,18-22,24-27,45H2,1-2H3,(H2,46,59)(H,51,61)(H,52,62)(H,53,58)(H,54,60)(H,55,64)(H,56,63)(H4,47,48,49)/t33-,34-,35-,36+/m0/s1

>  <InChI Key>
APASEPBZJFOHSF-SKXFTCKDSA-N

