
 CHEMBL439069

150155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439069

>  <PubChem CID>
44359137

>  <Formula>
C55H74N12O8S

>  <Molecular Weight>
1063.333000

>  <IUPAC Name>
2-[[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]methylamino]hexanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)N)NCC1CCCN1C(=O)C(CC2=CC=CS2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)CCC6=CC=CC=C6

>  <Isomeric SMILES>
CCCCC(C(=O)N)NC[C@H]1CCCN1C(=O)[C@H](CC2=CC=CS2)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)CCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C55H74N12O8S/c1-6-7-20-43(49(56)69)59-31-39-17-13-24-67(39)55(75)46(28-40-18-14-25-76-40)65-50(70)34(4)62-54(74)48(33(2)3)66-51(71)35(5)61-52(72)44(26-37-29-58-42-21-12-11-19-41(37)42)64-53(73)45(27-38-30-57-32-60-38)63-47(68)23-22-36-15-9-8-10-16-36/h8-12,14-16,18-19,21,25,29-30,32-35,39,43-46,48,58-59H,6-7,13,17,20,22-24,26-28,31H2,1-5H3,(H2,56,69)(H,57,60)(H,61,72)(H,62,74)(H,63,68)(H,64,73)(H,65,70)(H,66,71)/t34-,35+,39-,43?,44+,45+,46+,48+/m1/s1

>  <InChI Key>
FMVMWUCKEGBFSE-YSVVOKPZSA-N

