
 CHEMBL3786583

231232  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3786583

>  <PubChem CID>
127030940

>  <Formula>
C76H104F9N19O23

>  <Molecular Weight>
1822.764000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-5-[[amino-(4-aminobutylcarbamoylamino)methylidene]amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)NC(=O)NCCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCC(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)NC(=O)NCCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCC(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C70H101N19O17.3C2HF3O2/c1-38(2)32-51(85-66(103)54(37-90)87-65(102)53(35-43-36-78-47-17-9-8-16-45(43)47)86-64(101)52(34-42-20-22-44(91)23-21-42)84-60(97)46(72)24-27-57(93)94)63(100)79-39(3)59(96)80-40(4)68(105)89-31-13-19-55(89)67(104)82-49(25-26-56(73)92)62(99)81-48(18-12-30-76-69(75)88-70(106)77-29-11-10-28-71)61(98)83-50(58(74)95)33-41-14-6-5-7-15-41;3*3-2(4,5)1(6)7/h5-9,14-17,20-23,36,38-40,46,48-55,78,90-91H,10-13,18-19,24-35,37,71-72H2,1-4H3,(H2,73,92)(H2,74,95)(H,79,100)(H,80,96)(H,81,99)(H,82,104)(H,83,98)(H,84,97)(H,85,103)(H,86,101)(H,87,102)(H,93,94)(H4,75,76,77,88,106);3*(H,6,7)/t39-,40-,46-,48-,49-,50-,51-,52-,53-,54-,55-;;;/m0.../s1

>  <InChI Key>
BLNJCQPCLMLZSB-FVXXQQPCSA-N

