
 BDBM84629

172179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84629

>  <PubChem CID>
91898903

>  <Formula>
C71H81N11O9

>  <Molecular Weight>
1232.497000

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

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC3=CC=CC=C32)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CC=CC=C8)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CC=CC=C8)N

>  <InChI Std. ID>
InChI=1S/C71H81N11O9/c1-44(2)63(71(91)81-61(39-47-23-10-5-11-24-47)67(87)77-58(64(74)84)41-50-27-18-26-49-25-12-13-28-53(49)50)82-66(86)57(31-16-17-36-72)76-70(90)62(42-51-43-75-56-30-15-14-29-54(51)56)80-69(89)60(40-48-32-34-52(83)35-33-48)79-68(88)59(38-46-21-8-4-9-22-46)78-65(85)55(73)37-45-19-6-3-7-20-45/h3-15,18-30,32-35,43-44,55,57-63,75,83H,16-17,31,36-42,72-73H2,1-2H3,(H2,74,84)(H,76,90)(H,77,87)(H,78,85)(H,79,88)(H,80,89)(H,81,91)(H,82,86)/t55-,57+,58-,59+,60+,61+,62-,63+/m1/s1

>  <InChI Key>
AWRMNKFDOAUSCG-OOSWLFMASA-N

