
 CHEMBL3272879

183187  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3272879

>  <PubChem CID>
86735995

>  <Formula>
C66H88N14O15

>  <Molecular Weight>
1317.513000

>  <IUPAC Name>
acetic acid;benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)OCC6=CC=CC=C6.CC(=O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)OCC6=CC=CC=C6.CC(=O)O

>  <InChI Std. ID>
InChI=1S/C64H84N14O13.C2H4O2/c1-4-68-61(88)53-22-14-30-78(53)62(89)47(21-13-29-69-63(66)67)71-56(83)48(31-38(2)3)72-57(84)49(32-39-15-7-5-8-16-39)73-58(85)50(33-40-23-25-43(80)26-24-40)74-60(87)52(36-79)76-59(86)51(34-42-35-70-45-20-12-11-19-44(42)45)75-55(82)46(27-28-54(65)81)77-64(90)91-37-41-17-9-6-10-18-41;1-2(3)4/h5-12,15-20,23-26,35,38,46-53,70,79-80H,4,13-14,21-22,27-34,36-37H2,1-3H3,(H2,65,81)(H,68,88)(H,71,83)(H,72,84)(H,73,85)(H,74,87)(H,75,82)(H,76,86)(H,77,90)(H4,66,67,69);1H3,(H,3,4)/t46-,47-,48-,49+,50-,51-,52-,53-;/m0./s1

>  <InChI Key>
BUHJQXZNXMNPLP-AWBXSXTISA-N

