(2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C146H125F9N12O21S5 — CID 159087884

About (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 159087884) has the molecular formula C146H125F9N12O21S5 and a molecular weight of 2714.99 g/mol. Its IUPAC name is (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159087884
• Molecular Formula: C146H125F9N12O21S5
• Molecular Weight: 2714.99 g/mol
• Exact Mass: 2712.75
• IUPAC Name: (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.O=C(NCC1CCN(CCCc2ccc(F)cc2F)CC1)C1=Cc2cnc3cccc(n23)S1.O=C1NC(=O)C(Cc2ccc(Oc3cccc(Oc4ccc(C(F)(F)F)cc4)c3)cc2)S1.O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1
• InChI: InChI=1S/C34H30N2O5.C25H26F2N4OS.C23H16F3NO4S.C23H20N2O4S.C21H16FNO3S.C20H17F3N2O4S/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25;26-19-7-6-18(21(27)13-19)3-2-10-30-11-8-17(9-12-30)15-29-25(32)22-14-20-16-28-23-4-1-5-24(33-22)31(20)23;24-23(25,26)15-6-10-17(11-7-15)31-19-3-1-2-18(13-19)30-16-8-4-14(5-9-16)12-20-21(28)27-22(29)32-20;1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20;22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19;1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-19,31,35H,20-22H2,1H3,(H,38,39);1,4-7,13-14,16-17H,2-3,8-12,15H2,(H,29,32);1-11,13,20H,12H2,(H,27,28,29);2-10,20H,11-13H2,1H3,(H,25,27,28);1-9,11,19H,10,12H2,(H,23,24,25);2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t31-;;;;;/m1...../s1
• InChIKey: KBRGZBKSVRECQU-KVTKUHRPSA-N
• XLogP: 29.66
• TPSA: 445.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2714.99
LogP ≤ 5	29.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 159087884) is (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.O=C(NCC1CCN(CCCc2ccc(F)cc2F)CC1)C1=Cc2cnc3cccc(n23)S1.O=C1NC(=O)C(Cc2ccc(Oc3cccc(Oc4ccc(C(F)(F)F)cc4)c3)cc2)S1.O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1.

What is the InChIKey of (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is KBRGZBKSVRECQU-KVTKUHRPSA-N. The full InChI is InChI=1S/C34H30N2O5.C25H26F2N4OS.C23H16F3NO4S.C23H20N2O4S.C21H16FNO3S.C20H17F3N2O4S/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25;26-19-7-6-18(21(27)13-19)3-2-10-30-11-8-17(9-12-30)15-29-25(32)22-14-20-16-28-23-4-1-5-24(33-22)31(20)23;24-23(25,26)15-6-10-17(11-7-15)31-19-3-1-2-18(13-19)30-16-8-4-14(5-9-16)12-20-21(28)27-22(29)32-20;1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20;22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19;1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-19,31,35H,20-22H2,1H3,(H,38,39);1,4-7,13-14,16-17H,2-3,8-12,15H2,(H,29,32);1-11,13,20H,12H2,(H,27,28,29);2-10,20H,11-13H2,1H3,(H,25,27,28);1-9,11,19H,10,12H2,(H,23,24,25);2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t31-;;;;;/m1...../s1.

What are the key properties of (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

(2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 2714.99 g/mol, XLogP of 29.66, 43 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;N-[[1-[3-(2,4-difluorophenyl)propyl]piperidin-4-yl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159087884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).