(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid

C145H155F3N12O28 — CID 158668207

About (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 158668207) has the molecular formula C145H155F3N12O28 and a molecular weight of 2570.88 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 158668207
• Molecular Formula: C145H155F3N12O28
• Molecular Weight: 2570.88 g/mol
• Exact Mass: 2569.10
• IUPAC Name: (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(-c2ccccc2)oc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)OCC(C)C)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)OCC(C)C)C[C@H]2C(=O)O)cc1
• InChI: InChI=1S/C31H30N2O6.C29H27F3N4O4.C29H34N2O6.2C28H32N2O6/c1-21-28(39-29(32-21)23-8-4-2-5-9-23)16-17-37-25-14-12-22(13-15-25)18-24-19-33(20-27(24)30(34)35)31(36)38-26-10-6-3-7-11-26;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-22-9-7-19(8-10-22)15-21-16-36(17-23(21)27(37)38)28-33-13-11-25(35-28)29(30,31)32;1-19-25(30-26(36-19)21-8-6-5-7-9-21)14-15-35-23-12-10-20(11-13-23)16-22-17-31(18-24(22)27(32)33)28(34)37-29(2,3)4;2*1-18(2)16-35-28(33)30-14-22(24(15-30)27(31)32)13-20-9-11-23(12-10-20)34-17-25-19(3)36-26(29-25)21-7-5-4-6-8-21/h2-15,24,27H,16-20H2,1H3,(H,34,35);2-11,13,21,23H,12,14-17H2,1H3,(H,37,38);5-13,22,24H,14-18H2,1-4H3,(H,32,33);2*4-12,18,22,24H,13-17H2,1-3H3,(H,31,32)/t24-,27+;21-,23+;2*22-,24+;22-,24-/m11111/s1
• InChIKey: IDPWJPIPNOWTKK-FHFIKVENSA-N
• XLogP: 26.88
• TPSA: 509.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.88
LogP ≤ 5	26.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid (CID 158668207) is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2ccccc2)oc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)OCC(C)C)C[C@@H]2C(=O)O)cc1.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)OCC(C)C)C[C@H]2C(=O)O)cc1.

What is the InChIKey of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IDPWJPIPNOWTKK-FHFIKVENSA-N. The full InChI is InChI=1S/C31H30N2O6.C29H27F3N4O4.C29H34N2O6.2C28H32N2O6/c1-21-28(39-29(32-21)23-8-4-2-5-9-23)16-17-37-25-14-12-22(13-15-25)18-24-19-33(20-27(24)30(34)35)31(36)38-26-10-6-3-7-11-26;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-22-9-7-19(8-10-22)15-21-16-36(17-23(21)27(37)38)28-33-13-11-25(35-28)29(30,31)32;1-19-25(30-26(36-19)21-8-6-5-7-9-21)14-15-35-23-12-10-20(11-13-23)16-22-17-31(18-24(22)27(32)33)28(34)37-29(2,3)4;2*1-18(2)16-35-28(33)30-14-22(24(15-30)27(31)32)13-20-9-11-23(12-10-20)34-17-25-19(3)36-26(29-25)21-7-5-4-6-8-21/h2-15,24,27H,16-20H2,1H3,(H,34,35);2-11,13,21,23H,12,14-17H2,1H3,(H,37,38);5-13,22,24H,14-18H2,1-4H3,(H,32,33);2*4-12,18,22,24H,13-17H2,1-3H3,(H,31,32)/t24-,27+;21-,23+;2*22-,24+;22-,24-/m11111/s1.

What are the key properties of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2570.88 g/mol, XLogP of 26.88, 44 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158668207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).