
 BDBM82461

152157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82461

>  <PubChem CID>
10124376

>  <Formula>
C59H73N11O9

>  <Molecular Weight>
1080.301000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C)NC(=O)C(CC6=CC=CC=C6)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N)NC(=O)[C@@H](CC6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C59H73N11O9/c1-34(2)51(59(79)65-36(4)53(73)67-48(52(62)72)31-39-21-24-40-16-8-9-17-41(40)28-39)70-56(76)47(20-12-13-27-60)66-58(78)50(32-42-33-63-46-19-11-10-18-44(42)46)69-57(77)49(30-38-22-25-43(71)26-23-38)68-54(74)35(3)64-55(75)45(61)29-37-14-6-5-7-15-37/h5-11,14-19,21-26,28,33-36,45,47-51,63,71H,12-13,20,27,29-32,60-61H2,1-4H3,(H2,62,72)(H,64,75)(H,65,79)(H,66,78)(H,67,73)(H,68,74)(H,69,77)(H,70,76)/t35-,36-,45+,47-,48+,49-,50+,51-/m0/s1

>  <InChI Key>
UBUDXEAGRDGVRC-YFJLRMNNSA-N

