
 CHEMBL3350185

162167  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  72   1  74  -1
M  END

>  <Chemical Name>
CHEMBL3350185

>  <PubChem CID>
16209188

>  <Formula>
C62H76N12O12

>  <Molecular Weight>
1181.362000

>  <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-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)N)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)[N+](=O)[O-])NC(=O)C(CC6=CC=CC=C6)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)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)[N+](=O)[O-])NC(=O)[C@@H](CC6=CC=CC=C6)N)O

>  <InChI Std. ID>
InChI=1S/C62H76N12O12/c1-36(2)53(62(84)71-51(31-39-16-8-5-9-17-39)61(83)73-54(37(3)75)55(65)77)72-57(79)48(20-12-13-29-63)67-60(82)52(34-42-35-66-47-19-11-10-18-45(42)47)70-59(81)50(33-41-23-27-44(76)28-24-41)69-58(80)49(32-40-21-25-43(26-22-40)74(85)86)68-56(78)46(64)30-38-14-6-4-7-15-38/h4-11,14-19,21-28,35-37,46,48-54,66,75-76H,12-13,20,29-34,63-64H2,1-3H3,(H2,65,77)(H,67,82)(H,68,78)(H,69,80)(H,70,81)(H,71,84)(H,72,79)(H,73,83)/t37-,46-,48+,49+,50+,51+,52-,53+,54+/m1/s1

>  <InChI Key>
UULQBXHJYAJQGW-WMJDRJGJSA-N

