
 CHEMBL1170438

106108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170438

>  <PubChem CID>
49799144

>  <Formula>
C37H52N10O7

>  <Molecular Weight>
748.886000

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

>  <XlogP>
-1.400

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

>  <InChI Std. ID>
InChI=1S/C37H52N10O7/c1-21(2)16-29(35(52)44-22(3)32(49)46-28(36(53)54)14-9-15-41-37(39)40)45-31(48)20-43-34(51)30(18-24-19-42-27-13-8-7-12-25(24)27)47-33(50)26(38)17-23-10-5-4-6-11-23/h4-8,10-13,19,21-22,26,28-30,42H,9,14-18,20,38H2,1-3H3,(H,43,51)(H,44,52)(H,45,48)(H,46,49)(H,47,50)(H,53,54)(H4,39,40,41)/t22-,26-,28-,29-,30-/m0/s1

>  <InChI Key>
JZQOFPNVYJABMS-GMQHLUSMSA-N

