
 BDBM86502

158162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM86502

>  <PubChem CID>
57340621

>  <Formula>
C57H76N14O11

>  <Molecular Weight>
1133.322000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C57H76N14O11/c1-5-6-15-42(50(60)75)67-55(80)44(26-34-12-8-7-9-13-34)69-56(81)46(28-37-30-61-31-64-37)66-48(74)23-24-62-57(82)49(32(2)3)71-51(76)33(4)65-54(79)45(27-36-29-63-41-16-11-10-14-39(36)41)70-53(78)43(21-22-47(59)73)68-52(77)40(58)25-35-17-19-38(72)20-18-35/h7-14,16-20,29-33,40,42-46,49,63,72H,5-6,15,21-28,58H2,1-4H3,(H2,59,73)(H2,60,75)(H,61,64)(H,62,82)(H,65,79)(H,66,74)(H,67,80)(H,68,77)(H,69,81)(H,70,78)(H,71,76)/t33-,40+,42-,43-,44-,45-,46-,49-/m0/s1

>  <InChI Key>
GHNLDCGDRKOMDH-WFQHPHTQSA-N

