[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C121H158N6O25 — CID 162069050

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 162069050) has the molecular formula C121H158N6O25 and a molecular weight of 2096.61 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 162069050
• Molecular Formula: C121H158N6O25
• Molecular Weight: 2096.61 g/mol
• Exact Mass: 2095.13
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)C(C)(C)C)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)C(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1.COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(NC(=O)CCC(=O)C(C)(C)C)c2)cc1OC
• InChI: InChI=1S/C44H58N2O10.C39H48N2O7.C38H52N2O8/c1-10-32(30-26-37(53-7)41(55-9)38(27-30)54-8)42(49)46-23-12-11-16-33(46)43(50)56-34(19-17-28-18-20-35(51-5)36(24-28)52-6)29-14-13-15-31(25-29)45-40(48)22-21-39(47)44(2,3)4;1-39(2,3)35(42)21-22-36(43)40-30-15-11-14-29(26-30)32(19-17-28-18-20-33(46-4)34(24-28)47-5)48-38(45)31-16-9-10-23-41(31)37(44)25-27-12-7-6-8-13-27;1-9-38(5,6)34(43)35(44)40-22-11-10-15-28(40)36(45)48-29(18-16-25-17-19-30(46-7)31(23-25)47-8)26-13-12-14-27(24-26)39-33(42)21-20-32(41)37(2,3)4/h13-15,18,20,24-27,32-34H,10-12,16-17,19,21-23H2,1-9H3,(H,45,48);6-8,11-15,18,20,24,26,31-32H,9-10,16-17,19,21-23,25H2,1-5H3,(H,40,43);12-14,17,19,23-24,28-29H,9-11,15-16,18,20-22H2,1-8H3,(H,39,42)/t32-,33-,34+;31-,32+;28-,29+/m000/s1
• InChIKey: ZAVHOAXKQDDAOI-FDJJLOATSA-N
• XLogP: 21.38
• TPSA: 378.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.61
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 162069050) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)C(C)(C)C)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)C(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1.COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(NC(=O)CCC(=O)C(C)(C)C)c2)cc1OC.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is ZAVHOAXKQDDAOI-FDJJLOATSA-N. The full InChI is InChI=1S/C44H58N2O10.C39H48N2O7.C38H52N2O8/c1-10-32(30-26-37(53-7)41(55-9)38(27-30)54-8)42(49)46-23-12-11-16-33(46)43(50)56-34(19-17-28-18-20-35(51-5)36(24-28)52-6)29-14-13-15-31(25-29)45-40(48)22-21-39(47)44(2,3)4;1-39(2,3)35(42)21-22-36(43)40-30-15-11-14-29(26-30)32(19-17-28-18-20-33(46-4)34(24-28)47-5)48-38(45)31-16-9-10-23-41(31)37(44)25-27-12-7-6-8-13-27;1-9-38(5,6)34(43)35(44)40-22-11-10-15-28(40)36(45)48-29(18-16-25-17-19-30(46-7)31(23-25)47-8)26-13-12-14-27(24-26)39-33(42)21-20-32(41)37(2,3)4/h13-15,18,20,24-27,32-34H,10-12,16-17,19,21-23H2,1-9H3,(H,45,48);6-8,11-15,18,20,24,26,31-32H,9-10,16-17,19,21-23,25H2,1-5H3,(H,40,43);12-14,17,19,23-24,28-29H,9-11,15-16,18,20-22H2,1-8H3,(H,39,42)/t32-,33-,34+;31-,32+;28-,29+/m000/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 2096.61 g/mol, XLogP of 21.38, 47 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-(2-phenylacetyl)piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[(5,5-dimethyl-4-oxohexanoyl)amino]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 162069050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).