
 BDBM84617

154159  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84617

>  <PubChem CID>
57339783

>  <Formula>
C60H74ClN11O8

>  <Molecular Weight>
1112.771000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C(=O)NC(CC1=CC=CC=C1)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=CC5=CC=CC=C5C=C4)C(=O)N)NC(=O)C(CC6=CC=C(C=C6)Cl)N

>  <Isomeric SMILES>
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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=C(C=C6)Cl)N

>  <InChI Std. ID>
InChI=1S/C60H74ClN11O8/c1-5-46(67-55(75)45(63)30-38-23-26-43(61)27-24-38)56(76)70-50(31-37-15-7-6-8-16-37)58(78)71-51(33-42-34-65-47-20-12-11-19-44(42)47)59(79)68-48(21-13-14-28-62)57(77)72-52(35(2)3)60(80)66-36(4)54(74)69-49(53(64)73)32-39-22-25-40-17-9-10-18-41(40)29-39/h6-12,15-20,22-27,29,34-36,45-46,48-52,65H,5,13-14,21,28,30-33,62-63H2,1-4H3,(H2,64,73)(H,66,80)(H,67,75)(H,68,79)(H,69,74)(H,70,76)(H,71,78)(H,72,77)/t36-,45+,46-,48-,49-,50-,51+,52-/m0/s1

>  <InChI Key>
KOTAQQGUEIPDDL-QFVYDIALSA-N

