
 CHEMBL3956072

165169  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3956072

>  <PubChem CID>
57653056

>  <Formula>
C57H78N16O13S

>  <Molecular Weight>
1227.410000

>  <IUPAC Name>
(2S)-2-[[(4R)-3-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]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]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
16

>  <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)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C4CSCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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@@H]4CSCN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C57H78N16O13S/c1-30(2)22-41(50(80)65-39(16-11-21-62-56(60)61-5)49(79)66-40(48(59)78)25-35-27-63-38-15-10-9-14-37(35)38)69-57(86)72-71-52(82)42(23-33-12-7-6-8-13-33)68-54(84)47(31(3)74)70-51(81)43(26-46(58)77)67-53(83)45-28-87-29-73(45)55(85)44(64-32(4)75)24-34-17-19-36(76)20-18-34/h6-10,12-15,17-20,27,30-31,39-45,47,63,74,76H,11,16,21-26,28-29H2,1-5H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,80)(H,66,79)(H,67,83)(H,68,84)(H,70,81)(H,71,82)(H3,60,61,62)(H2,69,72,86)/t31-,39+,40+,41+,42+,43+,44-,45+,47+/m1/s1

>  <InChI Key>
JCMJMXSBYAGRAE-BSOXWMAXSA-N

