
 CHEMBL218600

155159  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL218600

>  <PubChem CID>
16100406

>  <Formula>
C58H73N11O13

>  <Molecular Weight>
1132.286000

>  <IUPAC Name>
(3R)-4-[[(2R)-1-[[(2S)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC2=CC=CC=C2N1)C(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@H](C(=O)N[C@@H](CC1=CC2=CC=CC=C2N1)C(=O)NNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C58H73N11O13/c1-6-7-21-43(64-54(78)47(32-49(72)73)66-53(77)44(28-35-16-10-8-11-17-35)67-57(81)82-58(3,4)5)52(76)65-46(31-39-30-38-20-14-15-22-42(38)62-39)56(80)69-68-55(79)45(29-36-18-12-9-13-19-36)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,78)(H,65,76)(H,66,77)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43-,44-,45+,46+,47-/m1/s1

>  <InChI Key>
FEOAQCGOOODCEB-YAMJKISESA-N

