
 CHEMBL1170349

112112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170349

>  <PubChem CID>
49799142

>  <Formula>
C34H58N12O8

>  <Molecular Weight>
762.914000

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

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C34H58N12O8/c1-18(2)16-25(30(51)42-19(3)27(48)44-24(32(53)54)13-9-15-41-34(38)39)45-31(52)26(20(4)47)46-29(50)23(12-8-14-40-33(36)37)43-28(49)22(35)17-21-10-6-5-7-11-21/h5-7,10-11,18-20,22-26,47H,8-9,12-17,35H2,1-4H3,(H,42,51)(H,43,49)(H,44,48)(H,45,52)(H,46,50)(H,53,54)(H4,36,37,40)(H4,38,39,41)/t19-,20+,22-,23-,24-,25-,26-/m0/s1

>  <InChI Key>
IJGMFDZGHOTEED-KUYDZDNESA-N

