
 CHEMBL237969

124124  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  22   2
M  CHG  2  21   1  22  -1
M  END

>  <Chemical Name>
CHEMBL237969

>  <PubChem CID>
44433875

>  <Formula>
C38H64N14O8

>  <Molecular Weight>
845.020000

>  <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-azidophenyl)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)N=[N+]=[N-])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](CC1=CC=C(C=C1)N=[N+]=[N-])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/C38H64N14O8/c1-7-21(5)30(32(40)55)49-36(59)28(17-23-11-13-24(14-12-23)51-52-43)48-34(57)26(10-9-15-44-38(41)42)46-29(54)18-45-37(60)31(22(6)8-2)50-35(58)27(16-20(3)4)47-33(56)25(39)19-53/h11-14,20-22,25-28,30-31,53H,7-10,15-19,39H2,1-6H3,(H2,40,55)(H,45,60)(H,46,54)(H,47,56)(H,48,57)(H,49,59)(H,50,58)(H4,41,42,44)/t21-,22-,25-,26-,27-,28-,30-,31-/m0/s1

>  <InChI Key>
LAHWKXZHUDVCLM-LCEIJQIJSA-N

