
 CHEMBL3314216

172177  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314216

>  <PubChem CID>
118707485

>  <Formula>
C62H81N17O12

>  <Molecular Weight>
1256.437000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-oxobutan-2-yl]butanediamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N)O

>  <InChI Std. ID>
InChI=1S/C62H81N17O12/c1-33(2)25-47(56(86)71-45(19-12-24-68-61(66)67-4)55(85)72-46(53(65)83)28-37-31-69-43-17-10-8-15-40(37)43)76-62(91)79-78-59(89)48(27-35-13-6-5-7-14-35)75-60(90)52(34(3)80)77-58(88)50(30-51(64)82)74-57(87)49(29-38-32-70-44-18-11-9-16-41(38)44)73-54(84)42(63)26-36-20-22-39(81)23-21-36/h5-11,13-18,20-23,31-34,42,45-50,52,69-70,80-81H,12,19,24-30,63H2,1-4H3,(H2,64,82)(H2,65,83)(H,71,86)(H,72,85)(H,73,84)(H,74,87)(H,75,90)(H,77,88)(H,78,89)(H3,66,67,68)(H2,76,79,91)/t34-,42-,45+,46+,47+,48+,49-,50+,52+/m1/s1

>  <InChI Key>
KDOQBJKFXNUHCE-FKADVXMBSA-N

