
 CHEMBL2372830

143146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372830

>  <PubChem CID>
11194004

>  <Formula>
C49H69N15O10

>  <Molecular Weight>
1028.186000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H69N15O10/c1-3-4-15-35(58-28(2)65)43(69)64-40(24-41(66)67)48(74)63-39(23-31-26-54-27-57-31)47(73)61-37(21-29-12-6-5-7-13-29)45(71)60-36(18-11-20-55-49(52)53)44(70)62-38(46(72)59-34(42(51)68)17-10-19-50)22-30-25-56-33-16-9-8-14-32(30)33/h5-9,12-14,16,25-27,34-40,56H,3-4,10-11,15,17-24,50H2,1-2H3,(H2,51,68)(H,54,57)(H,58,65)(H,59,72)(H,60,71)(H,61,73)(H,62,70)(H,63,74)(H,64,69)(H,66,67)(H4,52,53,55)/t34-,35-,36-,37+,38-,39-,40-/m0/s1

>  <InChI Key>
BQFNKFMCJZESJG-ZLCORKTQSA-N

