Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate

C₁₁₈H₁₄₆F₅N₁₅O₂₇ — CID 158001482

About Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate

Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate (PubChem CID 158001482) has the molecular formula C₁₁₈H₁₄₆F₅N₁₅O₂₇ and a molecular weight of 2301.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate
• PubChem CID: 158001482
• Molecular Formula: C₁₁₈H₁₄₆F₅N₁₅O₂₇
• Molecular Weight: 2301.53 g/mol
• Exact Mass: 2300.04
• IUPAC Name: tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.CCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.COC(=O)[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C)C(C)C.COC(=O)[C@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C)C(C)(C)C.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)n(C)c2C)ccc1F
• InChI: InChI=1S/C27H36FN3O5.C24H30FN3O5.C23H28FN3O5.2C22H26FN3O6/c1-14-13-17(11-12-18(14)28)29-23(33)19-15(2)20(31(10)16(19)3)21(32)24(34)30-22(26(4,5)6)25(35)36-27(7,8)9;1-12-11-15(9-10-16(12)25)26-21(30)17-13(2)18(28(7)14(17)3)19(29)22(31)27-20(23(32)33-8)24(4,5)6;1-11(2)18(23(31)32-7)26-22(30)20(28)19-13(4)17(14(5)27(19)6)21(29)25-15-8-9-16(24)12(3)10-15;2*1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h11-13,22H,1-10H3,(H,29,33)(H,30,34);9-11,20H,1-8H3,(H,26,30)(H,27,31);8-11,18H,1-7H3,(H,25,29)(H,26,30);2*7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t22-;20-;18-;2*16-/m10010/s1
• InChIKey: FDUDCUFLIMHDLW-HEBXPTAZSA-N
• XLogP: 13.59
• TPSA: 572.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2301.53
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate?

The IUPAC name of Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate (CID 158001482) is tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate.

What is the SMILES notation for Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate?

The canonical SMILES for Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.CCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.COC(=O)[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C)C(C)C.COC(=O)[C@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C)C(C)(C)C.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)n(C)c2C)ccc1F.

What is the InChIKey of Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate?

The InChIKey is FDUDCUFLIMHDLW-HEBXPTAZSA-N. The full InChI is InChI=1S/C27H36FN3O5.C24H30FN3O5.C23H28FN3O5.2C22H26FN3O6/c1-14-13-17(11-12-18(14)28)29-23(33)19-15(2)20(31(10)16(19)3)21(32)24(34)30-22(26(4,5)6)25(35)36-27(7,8)9;1-12-11-15(9-10-16(12)25)26-21(30)17-13(2)18(28(7)14(17)3)19(29)22(31)27-20(23(32)33-8)24(4,5)6;1-11(2)18(23(31)32-7)26-22(30)20(28)19-13(4)17(14(5)27(19)6)21(29)25-15-8-9-16(24)12(3)10-15;2*1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h11-13,22H,1-10H3,(H,29,33)(H,30,34);9-11,20H,1-8H3,(H,26,30)(H,27,31);8-11,18H,1-7H3,(H,25,29)(H,26,30);2*7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t22-;20-;18-;2*16-/m10010/s1.

What are the key properties of Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate?

Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate has a molecular weight of 2301.53 g/mol, XLogP of 13.59, 35 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;ethyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;methyl (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3,3-dimethylbutanoate;methyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 158001482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158001482 — identifiers, structure, computed properties (public domain)

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