
 CHEMBL1170648

112113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170648

>  <PubChem CID>
49799153

>  <Formula>
C36H59N9O8

>  <Molecular Weight>
745.923000

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

>  <XlogP>
-3.100

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C36H59N9O8/c1-20(2)17-26(42-30(47)24(37)19-23-11-7-6-8-12-23)31(48)44-29(22(5)46)33(50)43-27(18-21(3)4)34(51)45-16-10-14-28(45)32(49)41-25(35(52)53)13-9-15-40-36(38)39/h6-8,11-12,20-22,24-29,46H,9-10,13-19,37H2,1-5H3,(H,41,49)(H,42,47)(H,43,50)(H,44,48)(H,52,53)(H4,38,39,40)/t22-,24+,25+,26+,27+,28+,29+/m1/s1

>  <InChI Key>
HZSQLKSIUVUHOR-GBUGJBKCSA-N

