
 CHEMBL3087925

179183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3087925

>  <PubChem CID>
72711370

>  <Formula>
C63H84N18O14

>  <Molecular Weight>
1317.477000

>  <IUPAC Name>
(2R)-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]carbamoyl]hydrazinyl]-1-oxo-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>
-1.4

>  <Hydrogen Bond Donors>
19

>  <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)NNC(=O)C(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)NNC(=O)[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/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47+,48-,49+,50+/m1/s1

>  <InChI Key>
GRKFAKKVJNTEAI-YYCKFFOTSA-N

