dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate

C133H180N8O27 — CID 160876638

About dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate

dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate (PubChem CID 160876638) has the molecular formula C133H180N8O27 and a molecular weight of 2322.93 g/mol. Its IUPAC name is dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate.

Molecular Properties

• Compound Name: dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate
• PubChem CID: 160876638
• Molecular Formula: C133H180N8O27
• Molecular Weight: 2322.93 g/mol
• Exact Mass: 2321.30
• IUPAC Name: dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate
• SMILES: CCOC(=O)C(C#N)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)C(C#N)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)C(CCCN(C)CCc1ccc(C)c(OC)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.COC(=O)C(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COc1cc(CCN(C)CCCC(C#N)(C(=O)OC(C)C)c2ccc(CO)c(CO)c2)ccc1C
• InChI: InChI=1S/C28H38N2O5.C27H36N2O5.C27H37NO7.C26H34N2O5.C25H35NO5/c1-20(2)35-27(33)28(19-29,25-10-9-23(17-31)24(16-25)18-32)12-6-13-30(4)14-11-22-8-7-21(3)26(15-22)34-5;1-5-34-26(32)27(19-28,24-10-9-22(17-30)23(16-24)18-31)12-6-13-29(3)14-11-21-8-7-20(2)25(15-21)33-4;1-19-7-8-20(15-24(19)33-3)11-14-28(2)13-6-12-27(25(31)34-4,26(32)35-5)23-10-9-21(17-29)22(16-23)18-30;1-19-6-7-20(14-24(19)32-3)10-13-28(2)12-5-11-26(18-27,25(31)33-4)23-9-8-21(16-29)22(15-23)17-30;1-18-7-8-19(14-24(18)30-3)11-13-26(2)12-5-6-23(25(29)31-4)20-9-10-21(16-27)22(15-20)17-28/h7-10,15-16,20,31-32H,6,11-14,17-18H2,1-5H3;7-10,15-16,30-31H,5-6,11-14,17-18H2,1-4H3;7-10,15-16,29-30H,6,11-14,17-18H2,1-5H3;6-9,14-15,29-30H,5,10-13,16-17H2,1-4H3;7-10,14-15,23,27-28H,5-6,11-13,16-17H2,1-4H3
• InChIKey: SMMDHYHQEJKSNF-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 493.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 63
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.93
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate?

The IUPAC name of dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate (CID 160876638) is dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate.

What is the SMILES notation for dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate?

The canonical SMILES for dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate is CCOC(=O)C(C#N)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)C(C#N)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)C(CCCN(C)CCc1ccc(C)c(OC)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.COC(=O)C(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COc1cc(CCN(C)CCCC(C#N)(C(=O)OC(C)C)c2ccc(CO)c(CO)c2)ccc1C.

What is the InChIKey of dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate?

The InChIKey is SMMDHYHQEJKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5.C27H36N2O5.C27H37NO7.C26H34N2O5.C25H35NO5/c1-20(2)35-27(33)28(19-29,25-10-9-23(17-31)24(16-25)18-32)12-6-13-30(4)14-11-22-8-7-21(3)26(15-22)34-5;1-5-34-26(32)27(19-28,24-10-9-22(17-30)23(16-24)18-31)12-6-13-29(3)14-11-21-8-7-20(2)25(15-21)33-4;1-19-7-8-20(15-24(19)33-3)11-14-28(2)13-6-12-27(25(31)34-4,26(32)35-5)23-10-9-21(17-29)22(16-23)18-30;1-19-6-7-20(14-24(19)32-3)10-13-28(2)12-5-11-26(18-27,25(31)33-4)23-9-8-21(16-29)22(15-23)17-30;1-18-7-8-19(14-24(18)30-3)11-13-26(2)12-5-6-23(25(29)31-4)20-9-10-21(16-27)22(15-20)17-28/h7-10,15-16,20,31-32H,6,11-14,17-18H2,1-5H3;7-10,15-16,30-31H,5-6,11-14,17-18H2,1-4H3;7-10,15-16,29-30H,6,11-14,17-18H2,1-5H3;6-9,14-15,29-30H,5,10-13,16-17H2,1-4H3;7-10,14-15,23,27-28H,5-6,11-13,16-17H2,1-4H3.

What are the key properties of dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate?

dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate has a molecular weight of 2322.93 g/mol, XLogP of 15.53, 63 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate is sourced from PubChem (CID 160876638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).