
 BDBM84624

158163  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84624

>  <PubChem CID>
57339789

>  <Formula>
C61H74ClN11O11

>  <Molecular Weight>
1172.779000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=CC=C6)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC=CC=C6)N)O

>  <InChI Std. ID>
InChI=1S/C61H74ClN11O11/c1-35(74)52(54(65)77)72-60(83)50(30-38-15-7-4-8-16-38)71-61(84)53(36(2)75)73-56(79)47(19-11-12-28-63)67-59(82)51(33-41-34-66-46-18-10-9-17-44(41)46)70-58(81)49(32-40-22-26-43(76)27-23-40)69-57(80)48(31-39-20-24-42(62)25-21-39)68-55(78)45(64)29-37-13-5-3-6-14-37/h3-10,13-18,20-27,34-36,45,47-53,66,74-76H,11-12,19,28-33,63-64H2,1-2H3,(H2,65,77)(H,67,82)(H,68,78)(H,69,80)(H,70,81)(H,71,84)(H,72,83)(H,73,79)/t35-,36?,45-,47+,48+,49+,50+,51-,52+,53+/m1/s1

>  <InChI Key>
HZUFJLNYZNGZLC-LETDFOQXSA-N

