
 CHEMBL3949224

174177  0  0  0  0  0  0  0  0999 V2000
    4.3054    4.2040    1.0133 C   0  0  0  0  0
    4.2759    4.2330   -0.5178 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3949224

>  <PubChem CID>
24996490

>  <Formula>
C59H84FN17O13

>  <Molecular Weight>
1258.425000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-0.700

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <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)F)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)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)F)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](CCCCN)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C59H84FN17O13/c1-31(2)24-44(53(85)70-42(17-11-23-66-58(64)65-5)51(83)71-43(50(63)82)28-36-30-67-40-15-7-6-14-39(36)40)74-59(90)77-76-56(88)46(27-35-12-10-13-37(60)25-35)73-57(89)49(32(3)78)75-55(87)47(29-48(62)81)72-52(84)41(16-8-9-22-61)69-54(86)45(68-33(4)79)26-34-18-20-38(80)21-19-34/h6-7,10,12-15,18-21,25,30-32,41-47,49,67,78,80H,8-9,11,16-17,22-24,26-29,61H2,1-5H3,(H2,62,81)(H2,63,82)(H,68,79)(H,69,86)(H,70,85)(H,71,83)(H,72,84)(H,73,89)(H,75,87)(H,76,88)(H3,64,65,66)(H2,74,77,90)/t32-,41+,42+,43+,44+,45-,46+,47+,49+/m1/s1

>  <InChI Key>
PQOWFTALCXVMIA-ZTZDPJFGSA-N

