
 CHEMBL1631932

202203  0  0  0  0  0  0  0  0999 V2000
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 92197  1  0  0  0
 92198  1  0  0  0
 93 94  2  0  0  0
 94 96  1  0  0  0
 94 95  1  0  0  0
 95199  1  0  0  0
 95200  1  0  0  0
 96201  1  0  0  0
 96202  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1631932

>  <PubChem CID>
49851101

>  <Formula>
C59H106N22O15

>  <Molecular Weight>
1363.636000

>  <IUPAC Name>
(2S,5S,8S,11S,19S)-19-[[(2S,5S,8S,11S,19S)-19-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-5-(4-aminobutyl)-2-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)C)C(=O)NC2CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCN=C(N)N)CCCCN)CC(C)C)C(=O)N)CCCCN)CCCN=C(N)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCN=C(N)N)CCCCN)CC(C)C)C(=O)N)CCCCN)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C59H106N22O15/c1-31(2)28-42-55(94)79-41(47(62)86)29-44(84)67-24-13-9-19-38(50(89)76-40(21-15-27-70-59(65)66)52(91)75-36(53(92)80-42)16-6-10-22-60)77-56(95)43-30-45(85)68-25-12-8-18-35(78-57(96)46(33(4)82)72-34(5)83)49(88)71-32(3)48(87)73-39(20-14-26-69-58(63)64)51(90)74-37(54(93)81-43)17-7-11-23-61/h31-33,35-43,46,82H,6-30,60-61H2,1-5H3,(H2,62,86)(H,67,84)(H,68,85)(H,71,88)(H,72,83)(H,73,87)(H,74,90)(H,75,91)(H,76,89)(H,77,95)(H,78,96)(H,79,94)(H,80,92)(H,81,93)(H4,63,64,69)(H4,65,66,70)/t32-,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1

>  <InChI Key>
UVIVJEXHFWYSTP-HDHZZWRFSA-N

