
 CHEMBL238269

159163  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL238269

>  <PubChem CID>
44435443

>  <Formula>
C55H72N12O17S3

>  <Molecular Weight>
1269.428000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(5S,8S,11S)-11-[3-(benzylamino)propyl]-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-5.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CSCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)NC(=O)C(CCSC)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N)CCCNCC5=CC=CC=C5)CC(=O)O

>  <Isomeric SMILES>
CSCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N)CCCNCC5=CC=CC=C5)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C55H72N12O17S3/c1-85-21-18-39-50(75)66-43(26-47(71)72)54(79)61-38(13-8-20-57-27-32-9-4-3-5-10-32)49(74)60-30-45(68)59-29-44(55(80)65-42(53(78)63-39)24-33-28-58-37-12-7-6-11-35(33)37)67-51(76)40(19-22-86-2)62-52(77)41(64-48(73)36(56)25-46(69)70)23-31-14-16-34(17-15-31)84-87(81,82)83/h3-7,9-12,14-17,28,36,38-44,57-58H,8,13,18-27,29-30,56H2,1-2H3,(H,59,68)(H,60,74)(H,61,79)(H,62,77)(H,63,78)(H,64,73)(H,65,80)(H,66,75)(H,67,76)(H,69,70)(H,71,72)(H,81,82,83)/t36-,38-,39-,40-,41-,42?,43-,44?/m0/s1

>  <InChI Key>
BTPUJDRBRIEYKC-RFFYTPBLSA-N

