
 CHEMBL1172879

108109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1172879

>  <PubChem CID>
49799093

>  <Formula>
C35H57N9O7

>  <Molecular Weight>
715.897000

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

>  <XlogP>
-2.400

>  <Hydrogen Bond Donors>
8

>  <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(CC(C)C)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](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C35H57N9O7/c1-20(2)17-26(31(47)40-22(5)29(45)41-25(34(50)51)13-9-15-39-35(37)38)42-32(48)28-14-10-16-44(28)33(49)27(18-21(3)4)43-30(46)24(36)19-23-11-7-6-8-12-23/h6-8,11-12,20-22,24-28H,9-10,13-19,36H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)(H,50,51)(H4,37,38,39)/t22-,24-,25-,26-,27-,28-/m0/s1

>  <InChI Key>
HQAUWHJHJSFZOL-LSXSSXCESA-N

