
 CHEMBL3358537

145148  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  16   2
M  CHG  2  15   1  16  -1
M  END

>  <Chemical Name>
CHEMBL3358537

>  <PubChem CID>
118722928

>  <Formula>
C51H69N17O8

>  <Molecular Weight>
1048.224000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-azidohexanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC(C(=O)NC(CCCCN=[N+]=[N-])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(CC#C)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CCCCN=[N+]=[N-])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](CC#C)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H69N17O8/c1-4-6-19-38(61-31(3)69)45(71)63-39(21-12-13-24-60-68-55)46(72)67-43(27-34-29-56-30-59-34)50(76)65-41(25-32-16-8-7-9-17-32)48(74)64-40(22-14-23-57-51(53)54)47(73)66-42(49(75)62-37(15-5-2)44(52)70)26-33-28-58-36-20-11-10-18-35(33)36/h2,7-11,16-18,20,28-30,37-43,58H,4,6,12-15,19,21-27H2,1,3H3,(H2,52,70)(H,56,59)(H,61,69)(H,62,75)(H,63,71)(H,64,74)(H,65,76)(H,66,73)(H,67,72)(H4,53,54,57)/t37-,38-,39-,40-,41+,42-,43-/m0/s1

>  <InChI Key>
DIDFXWFVHNRNMN-PMHRFVFWSA-N

