
 CHEMBL216295

144148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL216295

>  <PubChem CID>
44310104

>  <Formula>
C50H69N15O10

>  <Molecular Weight>
1040.197000

>  <IUPAC Name>
(7R,10R,13S,16S,19S,22S)-22-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1CC(=O)ONCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H]1CC(=O)ONCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C50H69N15O10/c1-28(2)20-37(59-29(3)66)45(70)65-41-24-42(67)75-58-19-10-9-16-35(43(51)68)60-47(72)39(22-31-25-56-34-15-8-7-14-33(31)34)63-44(69)36(17-11-18-55-50(52)53)61-46(71)38(21-30-12-5-4-6-13-30)62-48(73)40(64-49(41)74)23-32-26-54-27-57-32/h4-8,12-15,25-28,35-41,56,58H,9-11,16-24H2,1-3H3,(H2,51,68)(H,54,57)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,69)(H,64,74)(H,65,70)(H4,52,53,55)/t35-,36+,37+,38+,39-,40+,41+/m1/s1

>  <InChI Key>
AQZUWHBMAIRHAI-ZVMIYURWSA-N

