
 CHEMBL1170635

109111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170635

>  <PubChem CID>
49799145

>  <Formula>
C38H54N10O7

>  <Molecular Weight>
762.913000

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

>  <XlogP>
-1.600

>  <Hydrogen Bond Donors>
10

>  <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)C(C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)N

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

>  <InChI Std. ID>
InChI=1S/C38H54N10O7/c1-21(2)17-30(35(52)44-22(3)32(49)46-29(37(54)55)15-10-16-42-38(40)41)47-33(50)23(4)45-36(53)31(19-25-20-43-28-14-9-8-13-26(25)28)48-34(51)27(39)18-24-11-6-5-7-12-24/h5-9,11-14,20-23,27,29-31,43H,10,15-19,39H2,1-4H3,(H,44,52)(H,45,53)(H,46,49)(H,47,50)(H,48,51)(H,54,55)(H4,40,41,42)/t22-,23-,27-,29-,30-,31-/m0/s1

>  <InChI Key>
AAZGKAHUHCIIBH-CAVCRTFISA-N

