
 CHEMBL3938759

167171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3938759

>  <PubChem CID>
25075978

>  <Formula>
C60H78N16O13

>  <Molecular Weight>
1231.383000

>  <IUPAC Name>
(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]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>
1.1

>  <Hydrogen Bond Donors>
17

>  <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)C4=CC=CC=C4NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C

>  <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)C4=CC=CC=C4NC(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C60H78N16O13/c1-32(2)26-45(54(84)69-43(20-13-25-65-59(63)64-5)53(83)70-44(51(62)81)29-37-31-66-41-18-11-9-16-39(37)41)73-60(89)76-75-57(87)47(27-35-14-7-6-8-15-35)72-58(88)50(33(3)77)74-56(86)48(30-49(61)80)71-52(82)40-17-10-12-19-42(40)68-55(85)46(67-34(4)78)28-36-21-23-38(79)24-22-36/h6-12,14-19,21-24,31-33,43-48,50,66,77,79H,13,20,25-30H2,1-5H3,(H2,61,80)(H2,62,81)(H,67,78)(H,68,85)(H,69,84)(H,70,83)(H,71,82)(H,72,88)(H,74,86)(H,75,87)(H3,63,64,65)(H2,73,76,89)/t33-,43+,44+,45+,46-,47+,48+,50+/m1/s1

>  <InChI Key>
LNIKCJTWMKURPI-CGEFZVLASA-N

