
 BDBM82458

139143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82458

>  <PubChem CID>
91867458

>  <Formula>
C52H68N10O9

>  <Molecular Weight>
977.177000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NCC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NCC4=CC5=CC=CC=C5C=C4)O

>  <InChI Std. ID>
InChI=1S/C52H68N10O9/c1-29(2)44(52(71)57-31(4)48(67)62-45(32(5)63)46(54)65)61-49(68)41(16-10-11-23-53)58-51(70)43(26-37-28-56-40-15-9-8-14-39(37)40)60-50(69)42(25-33-18-21-38(64)22-19-33)59-47(66)30(3)55-27-34-17-20-35-12-6-7-13-36(35)24-34/h6-9,12-15,17-22,24,28-32,41-45,55-56,63-64H,10-11,16,23,25-27,53H2,1-5H3,(H2,54,65)(H,57,71)(H,58,70)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t30-,31-,32+,41-,42-,43+,44-,45-/m0/s1

>  <InChI Key>
CNHZCQXPLDLYRR-XCFOAALMSA-N

