
 CHEMBL2070248

221225  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2070248

>  <PubChem CID>
70688853

>  <Formula>
C74H114N18O15

>  <Molecular Weight>
1495.837000

>  <IUPAC Name>
(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-(hexadecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCC)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CC(CN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2C[C@H](CN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C74H114N18O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-33-60(94)81-42-62(96)82-43-63(97)83-44-64(98)84-45-65(99)85-46-66(100)86-54(29-6-4-2)68(102)89-56-34-35-61(95)78-36-24-23-31-53(67(75)101)87-71(105)58(39-49-41-80-52-30-22-21-28-51(49)52)90-69(103)55(32-25-37-79-74(76)77)88-70(104)57(38-48-26-18-17-19-27-48)91-72(106)59-40-50(93)47-92(59)73(56)107/h17-19,21-22,26-28,30,41,50,53-59,80,93H,3-16,20,23-25,29,31-40,42-47H2,1-2H3,(H2,75,101)(H,78,95)(H,81,94)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,105)(H,88,104)(H,89,102)(H,90,103)(H,91,106)(H4,76,77,79)/t50-,53+,54+,55+,56+,57-,58+,59+/m1/s1

>  <InChI Key>
BINHUIMAVHQSOM-QPGYUNECSA-N

