
 CHEMBL3634916

209212  0  0  0  0  0  0  0  0999 V2000
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 88 97  1  0  0  0
 88 89  1  0  0  0
 88194  1  0  0  0
 89 90  1  0  0  0
 89195  1  0  0  0
 89196  1  0  0  0
 90 91  2  0  0  0
 90 95  1  0  0  0
 91 92  1  0  0  0
 91197  1  0  0  0
 92 93  2  0  0  0
 92198  1  0  0  0
 93 94  1  0  0  0
 93 96  1  0  0  0
 94 95  2  0  0  0
 94199  1  0  0  0
 95200  1  0  0  0
 96201  1  0  0  0
 97 98  1  0  0  0
 97202  1  0  0  0
 98 99  1  0  0  0
 98203  1  0  0  0
 98204  1  0  0  0
 99100  2  0  0  0
 99104  1  0  0  0
100101  1  0  0  0
100205  1  0  0  0
101102  2  0  0  0
101206  1  0  0  0
102103  1  0  0  0
102207  1  0  0  0
103104  2  0  0  0
103208  1  0  0  0
104209  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634916

>  <PubChem CID>
122196439

>  <Formula>
C68H105N23O13

>  <Molecular Weight>
1452.736000

>  <IUPAC Name>
(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C68H105N23O13/c1-3-40(2)56(64(103)88-48(23-14-32-80-68(76)77)65(104)91-33-15-24-52(91)63(102)85-45(57(71)96)20-10-11-29-69)90-60(99)47(22-13-31-79-67(74)75)86-59(98)46(21-12-30-78-66(72)73)87-62(101)51(36-53(70)93)89-61(100)50(35-41-16-6-4-7-17-41)84-55(95)39-82-54(94)38-83-58(97)49(34-42-25-27-44(92)28-26-42)81-37-43-18-8-5-9-19-43/h4-9,16-19,25-28,40,45-52,56,81,92H,3,10-15,20-24,29-39,69H2,1-2H3,(H2,70,93)(H2,71,96)(H,82,94)(H,83,97)(H,84,95)(H,85,102)(H,86,98)(H,87,101)(H,88,103)(H,89,100)(H,90,99)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t40-,45-,46-,47-,48-,49-,50-,51+,52-,56-/m0/s1

>  <InChI Key>
ABLBVXXQFFWRTE-GTPRAIOTSA-N

