
 CHEMBL1170638

108108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170638

>  <PubChem CID>
46911429

>  <Formula>
C34H57N9O8

>  <Molecular Weight>
719.885000

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

>  <XlogP>
-2.700

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C34H57N9O8/c1-18(2)15-25(30(47)39-20(5)28(45)40-24(33(50)51)13-10-14-38-34(36)37)42-32(49)27(21(6)44)43-31(48)26(16-19(3)4)41-29(46)23(35)17-22-11-8-7-9-12-22/h7-9,11-12,18-21,23-27,44H,10,13-17,35H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)(H,43,48)(H,50,51)(H4,36,37,38)/t20-,21+,23-,24-,25-,26-,27-/m0/s1

>  <InChI Key>
OBDAANRZAJHREA-XCPBJYSRSA-N

