
 CHEMBL133798

130131  0  0  0  0  0  0  0  0999 V2000
    5.1999   13.5412    2.5052 C   0  0  0  0  0
    5.4375   12.0818    2.8778 C   0  0  0  0  0
    4.1608   11.3460    3.3309 C   0  0  0  0  0
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M  CHG  1  54   1
M  END

>  <Chemical Name>
CHEMBL133798

>  <PubChem CID>
44354305

>  <Formula>
C41H71N10O8+

>  <Molecular Weight>
832.081000

>  <IUPAC Name>
[(5S)-5-amino-6-[[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]-6-oxohexyl]-trimethylazanium

>  <XlogP>
0.0

>  <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(CCCC[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](CCCC[N+](C)(C)C)N)N

>  <InChI Std. ID>
InChI=1S/C41H70N10O8/c1-8-26(4)34(38(56)47-32(40(58)59)23-25(2)3)48-36(54)31(24-27-16-18-28(52)19-17-27)46-37(55)33-15-12-21-50(33)39(57)30(43)14-11-20-45-41(44)49-35(53)29(42)13-9-10-22-51(5,6)7/h16-19,25-26,29-34H,8-15,20-24,42-43H2,1-7H3,(H7-,44,45,46,47,48,49,52,53,54,55,56,58,59)/p+1/t26-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
MNPDUJGZIRLSLW-CIYBFAGOSA-O

