FRW

4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid

Created: 2009-05-26
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count67
Aromatic Bond Count6
2D diagram of FRW
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Chemical Component Summary

Name4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid
FormulaC24 H30 F3 N3 O6
Molecular Weight513.507
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)O)cc1)C(C)C)CCC2
SMILESCACTVS3.341CC(C)[CH](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)[C@H](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)O
InChIInChI1.03 InChI=1S/C24H30F3N3O6/c1-12(2)17(19(31)24(25,26)27)28-21(33)16-6-5-11-30(16)22(34)18(13(3)4)29-20(32)14-7-9-15(10-8-14)23(35)36/h7-10,12-13,16-18H,5-6,11H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t16-,17-,18-/m0/s1
InChIKeyInChI1.03 FGNPKLCZJAUKFU-BZSNNMDCSA-N

Related Resource References

Resource NameReference
PubChem 49866998