ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C32H39N3O8 — CID 4119974

About ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 4119974) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 4119974
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1cccc(C2OC(CN(C)CC(O)c3cccc(O)c3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H39N3O8/c1-3-41-30(39)17-33-32(40)34-25-8-4-7-24(14-25)31-42-27(16-29(43-31)22-12-10-21(20-36)11-13-22)18-35(2)19-28(38)23-6-5-9-26(37)15-23/h4-15,27-29,31,36-38H,3,16-20H2,1-2H3,(H2,33,34,40)
• InChIKey: UVPIEERKMWLGSJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 149.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 4119974) is ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C2OC(CN(C)CC(O)c3cccc(O)c3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is UVPIEERKMWLGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-3-41-30(39)17-33-32(40)34-25-8-4-7-24(14-25)31-42-27(16-29(43-31)22-12-10-21(20-36)11-13-22)18-35(2)19-28(38)23-6-5-9-26(37)15-23/h4-15,27-29,31,36-38H,3,16-20H2,1-2H3,(H2,33,34,40).

What are the key properties of ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 593.68 g/mol, XLogP of 3.78, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 4119974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).