
 CHEMBL1170044

106107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170044

>  <PubChem CID>
49799094

>  <Formula>
C34H54N10O8

>  <Molecular Weight>
730.868000

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

>  <XlogP>
-4.900

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=CC=C2)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](CCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C34H54N10O8/c1-19(2)17-25(30(48)40-20(3)28(46)42-24(33(51)52)11-7-15-39-34(37)38)43-31(49)26-12-8-16-44(26)32(50)23(13-14-27(36)45)41-29(47)22(35)18-21-9-5-4-6-10-21/h4-6,9-10,19-20,22-26H,7-8,11-18,35H2,1-3H3,(H2,36,45)(H,40,48)(H,41,47)(H,42,46)(H,43,49)(H,51,52)(H4,37,38,39)/t20-,22-,23-,24-,25-,26-/m0/s1

>  <InChI Key>
JJZBPNOCGWGMOK-YNAZAZDCSA-N

