
 CHEMBL1791313

191196  0  0  0  0  0  0  0  0999 V2000
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 97187  1  0  0  0
 97188  1  0  0  0
 97189  1  0  0  0
 98190  1  0  0  0
 99191  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1791313

>  <PubChem CID>
56671558

>  <Formula>
C65H92N14O18S2

>  <Molecular Weight>
1421.651000

>  <IUPAC Name>
2-[4-[2-[[(2R)-1-[[(7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3S)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1S)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

>  <XlogP>
-7.2

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@@H]([C@H]1C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47-,48+,49-,50+,51+,52-,53?,58-/m0/s1

>  <InChI Key>
RZHKDBRREKOZEW-WKTVSASFSA-N

