
 CHEMBL3314223

170175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314223

>  <PubChem CID>
118707492

>  <Formula>
C62H80N16O12

>  <Molecular Weight>
1241.422000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
13

>  <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)CCC6=CC=C(C=C6)O

>  <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)CCC6=CC=C(C=C6)O)O

>  <InChI Std. ID>
InChI=1S/C62H80N16O12/c1-34(2)27-47(56(85)71-45(19-12-26-67-61(65)66-4)55(84)72-46(54(64)83)29-38-32-68-43-17-10-8-15-41(38)43)75-62(90)78-77-59(88)48(28-37-13-6-5-7-14-37)74-60(89)53(35(3)79)76-58(87)50(31-51(63)81)73-57(86)49(30-39-33-69-44-18-11-9-16-42(39)44)70-52(82)25-22-36-20-23-40(80)24-21-36/h5-11,13-18,20-21,23-24,32-35,45-50,53,68-69,79-80H,12,19,22,25-31H2,1-4H3,(H2,63,81)(H2,64,83)(H,70,82)(H,71,85)(H,72,84)(H,73,86)(H,74,89)(H,76,87)(H,77,88)(H3,65,66,67)(H2,75,78,90)/t35-,45+,46+,47+,48+,49-,50+,53+/m1/s1

>  <InChI Key>
XJNLUQXTCXBGRF-UNALUGIBSA-N

