
 BDBM84627

149153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84627

>  <PubChem CID>
57339792

>  <Formula>
C56H72ClN11O9

>  <Molecular Weight>
1078.710000

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

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CC=C(C=C5)Cl)N

>  <Isomeric SMILES>
CC[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=CC=CC=C4)C(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)N

>  <InChI Std. ID>
InChI=1S/C56H72ClN11O9/c1-5-42(63-51(72)41(59)27-35-18-22-38(57)23-19-35)52(73)66-46(29-36-20-24-39(69)25-21-36)54(75)67-47(30-37-31-61-43-16-10-9-15-40(37)43)55(76)64-44(17-11-12-26-58)53(74)68-48(32(2)3)56(77)62-33(4)50(71)65-45(49(60)70)28-34-13-7-6-8-14-34/h6-10,13-16,18-25,31-33,41-42,44-48,61,69H,5,11-12,17,26-30,58-59H2,1-4H3,(H2,60,70)(H,62,77)(H,63,72)(H,64,76)(H,65,71)(H,66,73)(H,67,75)(H,68,74)/t33-,41+,42-,44-,45+,46-,47+,48-/m0/s1

>  <InChI Key>
XLLZAHLNQUVXQX-KVXBSRAJSA-N

