(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

C170H181F3N14O34 — CID 158112128

IUPAC(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)[C@H](C(=O)O)C1.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.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C30H28N2O6.C29H27F3N4O4.C29H34N2O6.2C28H32N2O6.C26H28N2O6/c1-20-27(31-28(37-20)22-8-4-2-5-9-22)19-36-24-14-12-21(13-15-24)16-23-17-32(18-26(23)29(33)34)30(35)38-25-10-6-3-7-11-25;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;1-3-32-26(31)28-14-20(22(15-28)25(29)30)13-18-9-11-21(12-10-18)33-16-23-17(2)34-24(27-23)19-7-5-4-6-8-19/h2-15,23,26H,16-19H2,1H3,(H,33,34);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);4-12,20,22H,3,13-16H2,1-2H3,(H,29,30)/t23-,26+;21-,23+;2*22-,24+;22-,24-;20-,22-/m111111/s1
InChIKeyFQOGPOXDRYCAEM-IYZRLHLWSA-N
MW3021.38 g/mol
LogP31.40
Rot. Bonds51

About (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 158112128) has the molecular formula C170H181F3N14O34 and a molecular weight of 3021.38 g/mol. Its IUPAC name is (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID158112128
Molecular FormulaC170H181F3N14O34
Molecular Weight3021.38 g/mol
Exact Mass3019.28
IUPAC Name(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)[C@H](C(=O)O)C1.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.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C30H28N2O6.C29H27F3N4O4.C29H34N2O6.2C28H32N2O6.C26H28N2O6/c1-20-27(31-28(37-20)22-8-4-2-5-9-22)19-36-24-14-12-21(13-15-24)16-23-17-32(18-26(23)29(33)34)30(35)38-25-10-6-3-7-11-25;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;1-3-32-26(31)28-14-20(22(15-28)25(29)30)13-18-9-11-21(12-10-18)33-16-23-17(2)34-24(27-23)19-7-5-4-6-8-19/h2-15,23,26H,16-19H2,1H3,(H,33,34);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);4-12,20,22H,3,13-16H2,1-2H3,(H,29,30)/t23-,26+;21-,23+;2*22-,24+;22-,24-;20-,22-/m111111/s1
InChIKeyFQOGPOXDRYCAEM-IYZRLHLWSA-N
XLogP31.40
TPSA612.08 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds51
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003021.38
LogP ≤ 531.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (CID 158112128) is (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is CCOC(=O)N1C[C@@H](Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)[C@H](C(=O)O)C1.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.Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is FQOGPOXDRYCAEM-IYZRLHLWSA-N. The full InChI is InChI=1S/C30H28N2O6.C29H27F3N4O4.C29H34N2O6.2C28H32N2O6.C26H28N2O6/c1-20-27(31-28(37-20)22-8-4-2-5-9-22)19-36-24-14-12-21(13-15-24)16-23-17-32(18-26(23)29(33)34)30(35)38-25-10-6-3-7-11-25;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;1-3-32-26(31)28-14-20(22(15-28)25(29)30)13-18-9-11-21(12-10-18)33-16-23-17(2)34-24(27-23)19-7-5-4-6-8-19/h2-15,23,26H,16-19H2,1H3,(H,33,34);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);4-12,20,22H,3,13-16H2,1-2H3,(H,29,30)/t23-,26+;21-,23+;2*22-,24+;22-,24-;20-,22-/m111111/s1.
What are the key properties of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 3021.38 g/mol, XLogP of 31.40, 51 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]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-(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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158112128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).