
 CHEMBL132794

133134  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  55   1
M  END

>  <Chemical Name>
CHEMBL132794

>  <PubChem CID>
44354211

>  <Formula>
C42H73N10O8+

>  <Molecular Weight>
846.108000

>  <IUPAC Name>
[(6S)-6-amino-7-[[N'-[(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]carbamimidoyl]amino]-7-oxoheptyl]-trimethylazanium

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)NC(=O)[C@H](CCCCC[N+](C)(C)C)N)N

>  <InChI Std. ID>
InChI=1S/C42H72N10O8/c1-8-27(4)35(39(57)48-33(41(59)60)24-26(2)3)49-37(55)32(25-28-17-19-29(53)20-18-28)47-38(56)34-16-13-22-51(34)40(58)31(44)15-12-21-46-42(45)50-36(54)30(43)14-10-9-11-23-52(5,6)7/h17-20,26-27,30-35H,8-16,21-25,43-44H2,1-7H3,(H7-,45,46,47,48,49,50,53,54,55,56,57,59,60)/p+1/t27-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
OVWABJJHOAGNSE-FKBNJGARSA-O

