
 CHEMBL2021602

110110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2021602

>  <PubChem CID>
70687669

>  <Formula>
C35H59N9O7

>  <Molecular Weight>
717.913000

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

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)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](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N

>  <InChI Std. ID>
InChI=1S/C35H59N9O7/c1-19(2)16-26(31(47)40-22(7)29(45)41-25(34(50)51)14-11-15-39-35(37)38)43-33(49)28(21(5)6)44-32(48)27(17-20(3)4)42-30(46)24(36)18-23-12-9-8-10-13-23/h8-10,12-13,19-22,24-28H,11,14-18,36H2,1-7H3,(H,40,47)(H,41,45)(H,42,46)(H,43,49)(H,44,48)(H,50,51)(H4,37,38,39)/t22-,24-,25+,26-,27-,28-/m0/s1

>  <InChI Key>
JAAXWYFOBPFPPX-LADDKRDHSA-N

