
 CHEMBL3976038

172175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3976038

>  <PubChem CID>
134151953

>  <Formula>
C59H84N16O13

>  <Molecular Weight>
1225.420000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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>
0.8

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NNC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)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](CC(C)C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C59H84N16O13/c1-31(2)24-43(69-54(84)45(66-34(6)77)27-36-19-21-38(78)22-20-36)52(82)70-47(29-48(60)79)55(85)73-49(33(5)76)57(87)71-46(26-35-14-9-8-10-15-35)56(86)74-75-59(88)72-44(25-32(3)4)53(83)67-41(18-13-23-64-58(62)63-7)51(81)68-42(50(61)80)28-37-30-65-40-17-12-11-16-39(37)40/h8-12,14-17,19-22,30-33,41-47,49,65,76,78H,13,18,23-29H2,1-7H3,(H2,60,79)(H2,61,80)(H,66,77)(H,67,83)(H,68,81)(H,69,84)(H,70,82)(H,71,87)(H,73,85)(H,74,86)(H3,62,63,64)(H2,72,75,88)/t33-,41+,42+,43-,44+,45-,46+,47+,49+/m1/s1

>  <InChI Key>
GBRCDXJPSBSGKR-HITHBFEESA-N

