benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C124H152F12N10O24 — CID 159944259

About benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 159944259) has the molecular formula C124H152F12N10O24 and a molecular weight of 2394.60 g/mol. Its IUPAC name is benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 159944259
• Molecular Formula: C124H152F12N10O24
• Molecular Weight: 2394.60 g/mol
• Exact Mass: 2393.08
• IUPAC Name: benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCN)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CCC(=O)CCCCCC(=O)OCc1ccccc1.Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C56H64F6N4O11.C52H66F6N6O10.C16H22O3/c1-34-22-39(55(57,58)59)24-37(49(34)74-42-18-20-65(30-42)51(71)76-53(2,3)4)27-46(68)44-29-45(64-33-63-44)47(69)28-38-25-40(56(60,61)62)23-36(50(38)75-43-19-21-66(31-43)52(72)77-54(5,6)7)26-41(67)16-12-9-13-17-48(70)73-32-35-14-10-8-11-15-35;1-49(2,3)73-47(69)63-17-13-39(28-63)71-45-31(23-37(65)11-7-9-15-59)19-35(51(53,54)55)21-33(45)25-43(67)41-27-42(62-30-61-41)44(68)26-34-22-36(52(56,57)58)20-32(24-38(66)12-8-10-16-60)46(34)72-40-14-18-64(29-40)48(70)74-50(4,5)6;1-2-15(17)11-7-4-8-12-16(18)19-13-14-9-5-3-6-10-14/h8,10-11,14-15,22-25,29,33,42-43H,9,12-13,16-21,26-28,30-32H2,1-7H3;19-22,27,30,39-40H,7-18,23-26,28-29,59-60H2,1-6H3;3,5-6,9-10H,2,4,7-8,11-13H2,1H3/t42-,43-;39-,40-;/m11./s1
• InChIKey: OBHCCBFLSTZHGK-YCOWKGCDSA-N
• XLogP: 23.54
• TPSA: 447.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.60
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 159944259) is benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCN)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CCC(=O)CCCCCC(=O)OCc1ccccc1.Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is OBHCCBFLSTZHGK-YCOWKGCDSA-N. The full InChI is InChI=1S/C56H64F6N4O11.C52H66F6N6O10.C16H22O3/c1-34-22-39(55(57,58)59)24-37(49(34)74-42-18-20-65(30-42)51(71)76-53(2,3)4)27-46(68)44-29-45(64-33-63-44)47(69)28-38-25-40(56(60,61)62)23-36(50(38)75-43-19-21-66(31-43)52(72)77-54(5,6)7)26-41(67)16-12-9-13-17-48(70)73-32-35-14-10-8-11-15-35;1-49(2,3)73-47(69)63-17-13-39(28-63)71-45-31(23-37(65)11-7-9-15-59)19-35(51(53,54)55)21-33(45)25-43(67)41-27-42(62-30-61-41)44(68)26-34-22-36(52(56,57)58)20-32(24-38(66)12-8-10-16-60)46(34)72-40-14-18-64(29-40)48(70)74-50(4,5)6;1-2-15(17)11-7-4-8-12-16(18)19-13-14-9-5-3-6-10-14/h8,10-11,14-15,22-25,29,33,42-43H,9,12-13,16-21,26-28,30-32H2,1-7H3;19-22,27,30,39-40H,7-18,23-26,28-29,59-60H2,1-6H3;3,5-6,9-10H,2,4,7-8,11-13H2,1H3/t42-,43-;39-,40-;/m11./s1.

What are the key properties of benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 2394.60 g/mol, XLogP of 23.54, 51 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-oxononanoate;tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-methyl-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159944259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).