
 CHEMBL264562

156161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL264562

>  <PubChem CID>
10351281

>  <Formula>
C61H74ClN11O9

>  <Molecular Weight>
1140.781000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=CC=C6)N

>  <Isomeric SMILES>
C[C@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C61H74ClN11O9/c1-36(2)53(61(82)72-49(31-39-16-8-5-9-17-39)57(78)67-37(3)54(65)75)73-56(77)48(20-12-13-29-63)68-60(81)52(34-42-35-66-47-19-11-10-18-45(42)47)71-59(80)51(33-41-23-27-44(74)28-24-41)70-58(79)50(32-40-21-25-43(62)26-22-40)69-55(76)46(64)30-38-14-6-4-7-15-38/h4-11,14-19,21-28,35-37,46,48-53,66,74H,12-13,20,29-34,63-64H2,1-3H3,(H2,65,75)(H,67,78)(H,68,81)(H,69,76)(H,70,79)(H,71,80)(H,72,82)(H,73,77)/t37-,46-,48+,49+,50+,51+,52-,53+/m1/s1

>  <InChI Key>
XTEGECZSHMPPOM-NAKKXXTRSA-N

