
 CHEMBL36402

112114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL36402

>  <PubChem CID>
44281988

>  <Formula>
C40H54N8O9S

>  <Molecular Weight>
822.979000

>  <IUPAC Name>
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C40H54N8O9S/c1-23(2)18-31(44-24(3)49)39(56)46-30(16-17-58-4)38(55)45-29(14-15-34(41)50)37(54)48-33(20-26-21-42-28-13-9-8-12-27(26)28)40(57)47-32(36(53)43-22-35(51)52)19-25-10-6-5-7-11-25/h5-13,21,23,29-33,42H,14-20,22H2,1-4H3,(H2,41,50)(H,43,53)(H,44,49)(H,45,55)(H,46,56)(H,47,57)(H,48,54)(H,51,52)/t29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
FHOAMLLDDSSXRG-ZTTXAYQISA-N

