
 CHEMBL3968824

166169  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3968824

>  <PubChem CID>
24992020

>  <Formula>
C57H79FN16O13

>  <Molecular Weight>
1215.356000

>  <IUPAC Name>
(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC(=CC=C3)F)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC(=CC=C1)F)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C57H79FN16O13/c1-29(2)22-41(49(81)66-39(16-11-21-63-55(61)62-7)48(80)67-40(47(60)79)26-34-28-64-38-15-9-8-14-37(34)38)70-56(87)74-73-52(84)43(25-33-12-10-13-35(58)23-33)68-53(85)46(30(3)75)71-50(82)44(27-45(59)78)69-54(86)57(5,6)72-51(83)42(65-31(4)76)24-32-17-19-36(77)20-18-32/h8-10,12-15,17-20,23,28-30,39-44,46,64,75,77H,11,16,21-22,24-27H2,1-7H3,(H2,59,78)(H2,60,79)(H,65,76)(H,66,81)(H,67,80)(H,68,85)(H,69,86)(H,71,82)(H,72,83)(H,73,84)(H3,61,62,63)(H2,70,74,87)/t30-,39+,40+,41+,42-,43+,44+,46+/m1/s1

>  <InChI Key>
VVPCRWCJEADIQQ-VFIXMFQQSA-N

