
 CHEMBL3314225

183188  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314225

>  <PubChem CID>
118707493

>  <Formula>
C66H87N17O13

>  <Molecular Weight>
1326.528000

>  <IUPAC Name>
(2S)-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]-2-[[(2R)-2-[[(2R)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NNC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CCCC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C66H87N17O13/c1-6-15-55(87)74-50(30-39-23-25-42(85)26-24-39)60(91)77-52(32-41-35-73-46-21-13-11-19-44(41)46)61(92)78-53(33-54(67)86)62(93)81-56(37(4)84)64(95)79-51(29-38-16-8-7-9-17-38)63(94)82-83-66(96)80-49(28-36(2)3)59(90)75-47(22-14-27-71-65(69)70-5)58(89)76-48(57(68)88)31-40-34-72-45-20-12-10-18-43(40)45/h7-13,16-21,23-26,34-37,47-53,56,72-73,84-85H,6,14-15,22,27-33H2,1-5H3,(H2,67,86)(H2,68,88)(H,74,87)(H,75,90)(H,76,89)(H,77,91)(H,78,92)(H,79,95)(H,81,93)(H,82,94)(H3,69,70,71)(H2,80,83,96)/t37-,47+,48+,49+,50-,51+,52-,53+,56+/m1/s1

>  <InChI Key>
CPYWGSQARBYGOQ-NZERKKEWSA-N

