
 CHEMBL2370937

196199  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  43   1
M  END

>  <Chemical Name>
CHEMBL2370937

>  <PubChem CID>
73345511

>  <Formula>
C64H99N20O13+

>  <Molecular Weight>
1356.623000

>  <IUPAC Name>
4-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzenediazonium

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)[N+]#N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)[N+]#N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C64H98N20O13/c1-4-5-17-42(54(69)88)76-58(92)46(33-37(2)3)75-53(87)36-74-55(89)47(34-38-14-7-6-8-15-38)80-59(93)48(35-39-21-23-40(82-72)24-22-39)81-57(91)43(25-27-51(67)85)77-56(90)44(26-28-52(68)86)78-60(94)50-20-13-32-84(50)63(97)45(18-9-10-29-65)79-61(95)49-19-12-31-83(49)62(96)41(66)16-11-30-73-64(70)71/h6-8,14-15,21-24,37,41-50H,4-5,9-13,16-20,25-36,65-66H2,1-3H3,(H17-,67,68,69,70,71,73,74,75,76,77,78,79,80,81,85,86,87,88,89,90,91,92,93,94,95)/p+1/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

>  <InChI Key>
BMEDFZPBJFILSV-SARDKLJWSA-O

