
 BDBM85012

147151  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  63   1  65  -1
M  END

>  <Chemical Name>
BDBM85012

>  <PubChem CID>
57339959

>  <Formula>
C52H68N12O13S2

>  <Molecular Weight>
1133.307000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)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=C(C=C5)[N+](=O)[O-])NC(=O)C)C(=O)NC(C(C)O)C(=O)N

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

>  <InChI Std. ID>
InChI=1S/C52H68N12O13S2/c1-27(2)43-52(75)61-42(51(74)63-44(28(3)65)45(54)68)26-79-78-25-41(60-47(70)38(56-29(4)66)21-30-12-16-33(17-13-30)64(76)77)50(73)58-39(22-31-14-18-34(67)19-15-31)48(71)59-40(23-32-24-55-36-10-6-5-9-35(32)36)49(72)57-37(46(69)62-43)11-7-8-20-53/h5-6,9-10,12-19,24,27-28,37-44,55,65,67H,7-8,11,20-23,25-26,53H2,1-4H3,(H2,54,68)(H,56,66)(H,57,72)(H,58,73)(H,59,71)(H,60,70)(H,61,75)(H,62,69)(H,63,74)/t28-,37-,38+,39-,40+,41+,42+,43+,44+/m0/s1

>  <InChI Key>
CEYQBPRBYSKBTL-LGXAIAEESA-N

