
 CHEMBL396797

125125  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL396797

>  <PubChem CID>
44433883

>  <Formula>
C38H64N12O11

>  <Molecular Weight>
865.003000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-nitrophenoxy)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(COC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](COC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C38H64N12O11/c1-7-21(5)30(32(40)53)48-36(57)28(19-61-24-13-11-23(12-14-24)50(59)60)47-34(55)26(10-9-15-43-38(41)42)45-29(52)17-44-37(58)31(22(6)8-2)49-35(56)27(16-20(3)4)46-33(54)25(39)18-51/h11-14,20-22,25-28,30-31,51H,7-10,15-19,39H2,1-6H3,(H2,40,53)(H,44,58)(H,45,52)(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H4,41,42,43)/t21-,22-,25-,26-,27-,28-,30-,31-/m0/s1

>  <InChI Key>
GXEJNRDONCPEJP-LCEIJQIJSA-N

