
 CHEMBL3275931

174180  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3275931

>  <PubChem CID>
90679288

>  <Formula>
C66H81N13O14

>  <Molecular Weight>
1280.451000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-hydroxy-3-oxo-2,4-diphenylpyrrol-1-yl)-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N5C=C(C(=O)C5(C6=CC=CC=C6)O)C7=CC=CC=C7

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N5C=C(C(=O)C5(C6=CC=CC=C6)O)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C66H81N13O14/c1-5-39(4)55(62(89)74-49(33-44-35-69-37-71-44)63(90)78-30-16-24-51(78)59(86)75-50(64(91)92)32-40-17-9-6-10-18-40)77-58(85)48(31-41-25-27-45(80)28-26-41)73-61(88)54(38(2)3)76-57(84)47(23-15-29-70-65(67)68)72-60(87)52(34-53(81)82)79-36-46(42-19-11-7-12-20-42)56(83)66(79,93)43-21-13-8-14-22-43/h6-14,17-22,25-28,35-39,47-52,54-55,80,93H,5,15-16,23-24,29-34H2,1-4H3,(H,69,71)(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,84)(H,77,85)(H,81,82)(H,91,92)(H4,67,68,70)/t39-,47-,48-,49-,50-,51-,52-,54-,55-,66?/m0/s1

>  <InChI Key>
ATLXITDKIZNILM-YIFZSSHNSA-N

