
 CHEMBL3964945

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

>  <Chemical Name>
CHEMBL3964945

>  <PubChem CID>
24996810

>  <Formula>
C57H80N16O13

>  <Molecular Weight>
1197.366000

>  <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]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
14

>  <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)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)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/C57H80N16O13/c1-30(2)24-41(49(80)65-39(18-13-23-62-55(60)61-7)48(79)66-40(47(59)78)27-35-29-63-38-17-12-11-16-37(35)38)69-56(86)73-72-52(83)43(25-33-14-9-8-10-15-33)67-53(84)46(31(3)74)70-50(81)44(28-45(58)77)68-54(85)57(5,6)71-51(82)42(64-32(4)75)26-34-19-21-36(76)22-20-34/h8-12,14-17,19-22,29-31,39-44,46,63,74,76H,13,18,23-28H2,1-7H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,80)(H,66,79)(H,67,84)(H,68,85)(H,70,81)(H,71,82)(H,72,83)(H3,60,61,62)(H2,69,73,86)/t31-,39+,40+,41+,42-,43+,44+,46+/m1/s1

>  <InChI Key>
KBARDLAXPIYZOH-LMMXIFMVSA-N

