ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C43H47N3O6 — CID 4098135

About ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 4098135) has the molecular formula C43H47N3O6 and a molecular weight of 701.86 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 4098135
• Molecular Formula: C43H47N3O6
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.35
• IUPAC Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C43H47N3O6/c1-4-50-41(48)26-45-43(49)44-25-31-8-7-11-37(22-31)33-16-19-35(20-17-33)42-51-39(24-40(52-42)34-14-12-30(28-47)13-15-34)27-46(3)29(2)36-21-18-32-9-5-6-10-38(32)23-36/h5-23,29,39-40,42,47H,4,24-28H2,1-3H3,(H2,44,45,49)
• InChIKey: WNFMTPHDMYOMBF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 4098135) is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is WNFMTPHDMYOMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O6/c1-4-50-41(48)26-45-43(49)44-25-31-8-7-11-37(22-31)33-16-19-35(20-17-33)42-51-39(24-40(52-42)34-14-12-30(28-47)13-15-34)27-46(3)29(2)36-21-18-32-9-5-6-10-38(32)23-36/h5-23,29,39-40,42,47H,4,24-28H2,1-3H3,(H2,44,45,49).

What are the key properties of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 701.86 g/mol, XLogP of 7.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 4098135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).