
 CHEMBL267943

151157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267943

>  <PubChem CID>
44359136

>  <Formula>
C58H72N12O8S

>  <Molecular Weight>
1097.350000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=CS6)NC(=O)CCC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2CN[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CS6)NC(=O)CCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C58H72N12O8S/c1-35(2)51(57(77)65-36(3)53(73)68-49(29-41-32-60-34-63-41)58(78)70-25-13-19-42(70)33-62-46(52(59)72)27-39-17-9-6-10-18-39)69-54(74)37(4)64-55(75)47(28-40-31-61-45-22-12-11-21-44(40)45)67-56(76)48(30-43-20-14-26-79-43)66-50(71)24-23-38-15-7-5-8-16-38/h5-12,14-18,20-22,26,31-32,34-37,42,46-49,51,61-62H,13,19,23-25,27-30,33H2,1-4H3,(H2,59,72)(H,60,63)(H,64,75)(H,65,77)(H,66,71)(H,67,76)(H,68,73)(H,69,74)/t36-,37-,42-,46-,47-,48-,49-,51-/m0/s1

>  <InChI Key>
WZHTXNNKISXDFL-MGXUWTQHSA-N

