ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C59H57F3N6O9 — CID 160952068

IUPACethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(=O)c1ccccc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C[C@@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C30H30N2O5.C29H27F3N4O4/c1-3-35-30(34)27(31-28(33)23-10-6-4-7-11-23)20-22-14-16-25(17-15-22)36-19-18-26-21(2)37-29(32-26)24-12-8-5-9-13-24;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-23-9-7-19(8-10-23)15-22-16-21(27(37)38)17-36(22)28-33-13-11-25(35-28)29(30,31)32/h4-17,27H,3,18-20H2,1-2H3,(H,31,33);2-11,13,21-22H,12,14-17H2,1H3,(H,37,38)/t27-;21-,22+/m01/s1
InChIKeySVWUEVXMGHFXLB-VERWBSTLSA-N
MW1051.13 g/mol
LogP10.78
Rot. Bonds20

About ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 160952068) has the molecular formula C59H57F3N6O9 and a molecular weight of 1051.13 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID160952068
Molecular FormulaC59H57F3N6O9
Molecular Weight1051.13 g/mol
Exact Mass1050.41
IUPAC Nameethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(=O)c1ccccc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C[C@@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C30H30N2O5.C29H27F3N4O4/c1-3-35-30(34)27(31-28(33)23-10-6-4-7-11-23)20-22-14-16-25(17-15-22)36-19-18-26-21(2)37-29(32-26)24-12-8-5-9-13-24;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-23-9-7-19(8-10-23)15-22-16-21(27(37)38)17-36(22)28-33-13-11-25(35-28)29(30,31)32/h4-17,27H,3,18-20H2,1-2H3,(H,31,33);2-11,13,21-22H,12,14-17H2,1H3,(H,37,38)/t27-;21-,22+/m01/s1
InChIKeySVWUEVXMGHFXLB-VERWBSTLSA-N
XLogP10.78
TPSA192.24 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.13
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 160952068) is ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CCOC(=O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(=O)c1ccccc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C[C@@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SVWUEVXMGHFXLB-VERWBSTLSA-N. The full InChI is InChI=1S/C30H30N2O5.C29H27F3N4O4/c1-3-35-30(34)27(31-28(33)23-10-6-4-7-11-23)20-22-14-16-25(17-15-22)36-19-18-26-21(2)37-29(32-26)24-12-8-5-9-13-24;1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-23-9-7-19(8-10-23)15-22-16-21(27(37)38)17-36(22)28-33-13-11-25(35-28)29(30,31)32/h4-17,27H,3,18-20H2,1-2H3,(H,31,33);2-11,13,21-22H,12,14-17H2,1H3,(H,37,38)/t27-;21-,22+/m01/s1.
What are the key properties of ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 1051.13 g/mol, XLogP of 10.78, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;(3R,5R)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160952068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).