
 CHEMBL386823

177179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL386823

>  <PubChem CID>
10418848

>  <Formula>
C57H91N17O12

>  <Molecular Weight>
1206.462000

>  <IUPAC Name>
(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C57H91N17O12/c1-7-31(5)45(59)53(84)72-42(29-44(58)77)55(86)74-25-11-14-43(74)52(83)73-46(32(6)8-2)54(85)71-41(28-34-17-21-36(76)22-18-34)51(82)68-38(13-10-24-66-57(63)64)49(80)70-40(26-30(3)4)50(81)67-37(12-9-23-65-56(61)62)48(79)69-39(47(60)78)27-33-15-19-35(75)20-16-33/h15-22,30-32,37-43,45-46,75-76H,7-14,23-29,59H2,1-6H3,(H2,58,77)(H2,60,78)(H,67,81)(H,68,82)(H,69,79)(H,70,80)(H,71,85)(H,72,84)(H,73,83)(H4,61,62,65)(H4,63,64,66)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1

>  <InChI Key>
XLONJGQDWUWWLC-ZXCMXKESSA-N

