L04

6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID

Created: 1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count3
Bond Count104
Aromatic Bond Count25
2D diagram of L04
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Chemical Component Summary

Name6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID
SynonymsL004
Systematic Name (OpenEye OEToolkits)(2S,4R)-6-[4-(4-fluorophenyl)phenyl]-4-[[(2S)-4-methyl-1-oxo-1-phenylazanyl-pentan-2-yl]carbamoyl]-2-[4-(3-oxo-1H-isoindol-2-yl)butyl]hexanoic acid
FormulaC43 H48 F N3 O5
Molecular Weight705.857
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(Nc1ccccc1)C(NC(=O)C(CCc3ccc(c2ccc(F)cc2)cc3)CC(C(=O)O)CCCCN5C(=O)c4ccccc4C5)CC(C)C
SMILESCACTVS3.341CC(C)C[CH](NC(=O)[CH](CCc1ccc(cc1)c2ccc(F)cc2)C[CH](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
SMILESOpenEye OEToolkits1.5.0CC(C)CC(C(=O)Nc1ccccc1)NC(=O)C(CCc2ccc(cc2)c3ccc(cc3)F)CC(CCCCN4Cc5ccccc5C4=O)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@H](CCc2ccc(cc2)c3ccc(cc3)F)C[C@H](CCCCN4Cc5ccccc5C4=O)C(=O)O
InChIInChI1.03 InChI=1S/C43H48FN3O5/c1-29(2)26-39(41(49)45-37-12-4-3-5-13-37)46-40(48)33(20-17-30-15-18-31(19-16-30)32-21-23-36(44)24-22-32)27-34(43(51)52)10-8-9-25-47-28-35-11-6-7-14-38(35)42(47)50/h3-7,11-16,18-19,21-24,29,33-34,39H,8-10,17,20,25-28H2,1-2H3,(H,45,49)(H,46,48)(H,51,52)/t33-,34+,39+/m1/s1
InChIKeyInChI1.03 WSHMSPGZDPZGRV-GZYXPWJKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL8933
PubChem 446065
ChEMBL CHEMBL8933