
 CHEMBL1172376

128129  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  55   1
M  END

>  <Chemical Name>
CHEMBL1172376

>  <PubChem CID>
16127648

>  <Formula>
C41H70N9O8+

>  <Molecular Weight>
817.066000

>  <IUPAC Name>
[(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-5-oxopentyl]-trimethylazanium

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(C)CCC[N+](C)(C)C

>  <Isomeric SMILES>
C[C@@H](CCC[N+](C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/p+1/t26-,29-,30-,31-,32-,33+/m0/s1

>  <InChI Key>
NWPZHWJQSGWXSJ-BJAKLJBYSA-O

