
 CHEMBL2151644

181185  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2151644

>  <PubChem CID>
71456524

>  <Formula>
C64H87N17O13

>  <Molecular Weight>
1302.506000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNCC(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C64H87N17O13/c1-36(2)25-48(59(90)76-46(19-12-24-72-64(69)70-3)58(89)77-47(56(68)87)28-38-15-8-5-9-16-38)75-55(86)34-71-33-41(26-37-13-6-4-7-14-37)74-63(94)52(35-82)81-62(93)51(31-54(67)85)80-60(91)49(29-40-32-73-45-18-11-10-17-43(40)45)79-61(92)50(30-53(66)84)78-57(88)44(65)27-39-20-22-42(83)23-21-39/h4-11,13-18,20-23,32,36,41,44,46-52,71,73,82-83H,12,19,24-31,33-35,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,74,94)(H,75,86)(H,76,90)(H,77,89)(H,78,88)(H,79,92)(H,80,91)(H,81,93)(H3,69,70,72)/t41-,44+,46-,47-,48-,49-,50-,51-,52-/m0/s1

>  <InChI Key>
OBVQYSLSVVSAFM-AUIFEIELSA-N

