
 CHEMBL3982675

170174  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3982675

>  <PubChem CID>
134157735

>  <Formula>
C59H82N16O13

>  <Molecular Weight>
1223.404000

>  <IUPAC Name>
(2S)-2-[[(3S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carbonyl]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>
-0.3

>  <Hydrogen Bond Donors>
16

>  <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)C4CCCN(C4)C(=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)[C@H]4CCCN(C4)C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C59H82N16O13/c1-32(2)25-44(53(83)67-42(18-11-23-64-58(62)63-5)52(82)68-43(50(61)80)28-38-30-65-41-17-10-9-16-40(38)41)71-59(88)74-73-55(85)45(26-35-13-7-6-8-14-35)70-56(86)49(33(3)76)72-54(84)46(29-48(60)79)69-51(81)37-15-12-24-75(31-37)57(87)47(66-34(4)77)27-36-19-21-39(78)22-20-36/h6-10,13-14,16-17,19-22,30,32-33,37,42-47,49,65,76,78H,11-12,15,18,23-29,31H2,1-5H3,(H2,60,79)(H2,61,80)(H,66,77)(H,67,83)(H,68,82)(H,69,81)(H,70,86)(H,72,84)(H,73,85)(H3,62,63,64)(H2,71,74,88)/t33-,37+,42+,43+,44+,45+,46+,47-,49+/m1/s1

>  <InChI Key>
AQWHKHMLNBUPJS-NZAHRQIBSA-N

