
 CHEMBL1170046

113116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170046

>  <PubChem CID>
49799097

>  <Formula>
C40H56N10O7

>  <Molecular Weight>
788.951000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C40H56N10O7/c1-23(2)19-31(36(53)46-24(3)34(51)47-30(39(56)57)15-9-17-44-40(42)43)48-37(54)33-16-10-18-50(33)38(55)32(21-26-22-45-29-14-8-7-13-27(26)29)49-35(52)28(41)20-25-11-5-4-6-12-25/h4-8,11-14,22-24,28,30-33,45H,9-10,15-21,41H2,1-3H3,(H,46,53)(H,47,51)(H,48,54)(H,49,52)(H,56,57)(H4,42,43,44)/t24-,28-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
KSYZWFMILBZVJF-KSEFBTEXSA-N

