
 CHEMBL3314221

168173  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314221

>  <PubChem CID>
118707490

>  <Formula>
C61H80N16O11

>  <Molecular Weight>
1213.412000

>  <IUPAC Name>
(2S)-2-[[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
2.4

>  <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(C)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](C)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/C61H80N16O11/c1-33(2)26-48(57(85)70-46(20-13-25-66-60(64)65-5)55(83)71-47(52(63)80)29-38-31-67-44-18-11-9-16-41(38)44)74-61(88)77-76-58(86)49(28-36-14-7-6-8-15-36)73-59(87)51(35(4)78)75-53(81)34(3)69-56(84)50(30-39-32-68-45-19-12-10-17-42(39)45)72-54(82)43(62)27-37-21-23-40(79)24-22-37/h6-12,14-19,21-24,31-35,43,46-51,67-68,78-79H,13,20,25-30,62H2,1-5H3,(H2,63,80)(H,69,84)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,75,81)(H,76,86)(H3,64,65,66)(H2,74,77,88)/t34-,35+,43+,46-,47-,48-,49-,50+,51-/m0/s1

>  <InChI Key>
GGZHOQFHYIJVMH-LHMBHGAWSA-N

