
 BDBM50321606

210217  0  0  0  0  0  0  0  0999 V2000
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 93 94  1  0  0  0
 93191  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96 98  1  0  0  0
 96 97  1  0  0  0
 96192  1  0  0  0
 97193  1  0  0  0
 97194  1  0  0  0
 97195  1  0  0  0
 98 99  1  0  0  0
 98196  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101112  1  0  0  0
101102  1  0  0  0
101197  1  0  0  0
102103  1  0  0  0
102198  1  0  0  0
102199  1  0  0  0
103108  1  0  0  0
103104  2  0  0  0
104105  1  0  0  0
104111  1  0  0  0
105106  2  0  0  0
105200  1  0  0  0
106107  1  0  0  0
106110  1  0  0  0
107108  2  0  0  0
107201  1  0  0  0
108109  1  0  0  0
109202  1  0  0  0
109203  1  0  0  0
109204  1  0  0  0
110205  1  0  0  0
111206  1  0  0  0
111207  1  0  0  0
111208  1  0  0  0
112209  1  0  0  0
112210  1  0  0  0
M  END

>  <Chemical Name>
BDBM50321606

>  <PubChem CID>
91933506

>  <Formula>
C80H98N18O14

>  <Molecular Weight>
1535.776000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)C(C)NC(=O)C(CC8=C(C=C(C=C8C)O)C)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC8=C(C=C(C=C8C)O)C)N

>  <InChI Std. ID>
InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1

>  <InChI Key>
AHRZYQWKXXBNHK-UGUSKUCGSA-N

