
 BDBM82462

148153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82462

>  <PubChem CID>
57339671

>  <Formula>
C54H68N12O12S2

>  <Molecular Weight>
1141.330000

>  <IUPAC Name>
(7S,10R,13S,16S)-13-(4-aminobutyl)-3-N-(1-amino-4-hydroxy-3-methyl-1-oxobutan-2-yl)-19-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(4-hydroxyphenyl)methyl]-16-(1-hydroxypropan-2-yl)-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-4,6,9,12,15,18-hexazacyclononadecane-3,19-dicarboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(CO)C1C(=O)NC(SSC(NC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C(=O)NC(C(C)CO)C(=O)N)C(=O)NC(CC5=CC6=CC=CC=C6C=C5)C(=O)N

>  <Isomeric SMILES>
CC(CO)[C@H]1C(=O)NC(SSC(NC(=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)C(=O)NC(C(C)CO)C(=O)N)C(=O)N[C@@H](CC5=CC6=CC=CC=C6C=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C54H68N12O12S2/c1-28(26-67)42(45(57)71)63-51(77)53-66-54(78)62-40(22-30-15-18-35(69)19-16-30)47(73)61-41(24-34-25-58-37-12-6-5-11-36(34)37)48(74)59-38(13-7-8-20-55)46(72)64-43(29(2)27-68)49(75)65-52(79-80-53)50(76)60-39(44(56)70)23-31-14-17-32-9-3-4-10-33(32)21-31/h3-6,9-12,14-19,21,25,28-29,38-43,52-53,58,67-69H,7-8,13,20,22-24,26-27,55H2,1-2H3,(H2,56,70)(H2,57,71)(H,59,74)(H,60,76)(H,61,73)(H,63,77)(H,64,72)(H,65,75)(H2,62,66,78)/t28?,29?,38-,39-,40-,41+,42?,43-,52?,53?/m0/s1

>  <InChI Key>
RDICEKIOKMLMQV-OOMHNQPKSA-N

