tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate

C118H145BrF2N14O22 — CID 159046315

About tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate

tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate (PubChem CID 159046315) has the molecular formula C118H145BrF2N14O22 and a molecular weight of 2229.43 g/mol. Its IUPAC name is tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate
• PubChem CID: 159046315
• Molecular Formula: C118H145BrF2N14O22
• Molecular Weight: 2229.43 g/mol
• Exact Mass: 2226.98
• IUPAC Name: tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(CBr)ncn1.COC(=O)c1cc(CN(CC(=O)OC(C)(C)C)[C@@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCC(=O)OC(C)(C)C.Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(CN(CC(=O)OC(C)(C)C)[C@@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)ncn2)ccc1F
• InChI: InChI=1S/C35H43FN4O5.C28H37N3O6.C27H27FN4O5.C21H31NO4.C7H7BrN2O2/c1-21-15-23(9-13-28(21)36)17-37-32(42)29-16-24(38-20-39-29)18-40(19-31(41)44-34(3,4)5)30-14-12-25-22(2)26(10-11-27(25)30)33(43)45-35(6,7)8;1-17-19-11-12-23(21(19)10-9-20(17)25(33)37-28(5,6)7)31(15-24(32)36-27(2,3)4)14-18-13-22(26(34)35-8)30-16-29-18;1-15-9-17(3-7-22(15)28)11-29-26(35)23-10-18(30-14-31-23)12-32(13-25(33)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24;1-13-14-10-11-17(22-12-18(23)25-20(2,3)4)16(14)9-8-15(13)19(24)26-21(5,6)7;1-12-7(11)6-2-5(3-8)9-4-10-6/h9-11,13,15-16,20,30H,12,14,17-19H2,1-8H3,(H,37,42);9-10,13,16,23H,11-12,14-15H2,1-8H3;3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H,29,35)(H,33,34)(H,36,37);8-9,17,22H,10-12H2,1-7H3;2,4H,3H2,1H3/t30-;23-;24-;17-;/m1110./s1
• InChIKey: JWRVMTUKZXAZCC-JGAFYYNASA-N
• XLogP: 18.77
• TPSA: 468.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.43
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate?

The IUPAC name of tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate (CID 159046315) is tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate.

What is the SMILES notation for tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate?

The canonical SMILES for tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate is COC(=O)c1cc(CBr)ncn1.COC(=O)c1cc(CN(CC(=O)OC(C)(C)C)[C@@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCC(=O)OC(C)(C)C.Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(CN(CC(=O)OC(C)(C)C)[C@@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)ncn2)ccc1F.

What is the InChIKey of tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate?

The InChIKey is JWRVMTUKZXAZCC-JGAFYYNASA-N. The full InChI is InChI=1S/C35H43FN4O5.C28H37N3O6.C27H27FN4O5.C21H31NO4.C7H7BrN2O2/c1-21-15-23(9-13-28(21)36)17-37-32(42)29-16-24(38-20-39-29)18-40(19-31(41)44-34(3,4)5)30-14-12-25-22(2)26(10-11-27(25)30)33(43)45-35(6,7)8;1-17-19-11-12-23(21(19)10-9-20(17)25(33)37-28(5,6)7)31(15-24(32)36-27(2,3)4)14-18-13-22(26(34)35-8)30-16-29-18;1-15-9-17(3-7-22(15)28)11-29-26(35)23-10-18(30-14-31-23)12-32(13-25(33)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24;1-13-14-10-11-17(22-12-18(23)25-20(2,3)4)16(14)9-8-15(13)19(24)26-21(5,6)7;1-12-7(11)6-2-5(3-8)9-4-10-6/h9-11,13,15-16,20,30H,12,14,17-19H2,1-8H3,(H,37,42);9-10,13,16,23H,11-12,14-15H2,1-8H3;3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H,29,35)(H,33,34)(H,36,37);8-9,17,22H,10-12H2,1-7H3;2,4H,3H2,1H3/t30-;23-;24-;17-;/m1110./s1.

What are the key properties of tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate?

tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate has a molecular weight of 2229.43 g/mol, XLogP of 18.77, 31 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 6-(bromomethyl)pyrimidine-4-carboxylate;methyl 6-[[[(1R)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 159046315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).