
 CHEMBL3087930

169171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3087930

>  <PubChem CID>
72712017

>  <Formula>
C56H81N17O15

>  <Molecular Weight>
1232.368000

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

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)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=CC=CC=C2)C(=O)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC3=CC=C(C=C3)O)N)O

>  <InChI Std. ID>
InChI=1S/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1

>  <InChI Key>
CEWNJUYXNWFJPJ-QNDLOMJDSA-N

