ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C45H49N3O6 — CID 5001443

About ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 5001443) has the molecular formula C45H49N3O6 and a molecular weight of 727.90 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 5001443
• Molecular Formula: C45H49N3O6
• Molecular Weight: 727.90 g/mol
• Exact Mass: 727.36
• IUPAC Name: ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C45H49N3O6/c1-3-52-42(50)27-47-45(51)46-26-36-16-10-17-38(24-36)39-18-11-19-40(25-39)44-53-41(32(2)43(54-44)37-22-20-35(31-49)21-23-37)30-48(28-33-12-6-4-7-13-33)29-34-14-8-5-9-15-34/h4-25,32,41,43-44,49H,3,26-31H2,1-2H3,(H2,46,47,51)
• InChIKey: YHSASDVVDATPCX-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.90
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 5001443) is ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is YHSASDVVDATPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3O6/c1-3-52-42(50)27-47-45(51)46-26-36-16-10-17-38(24-36)39-18-11-19-40(25-39)44-53-41(32(2)43(54-44)37-22-20-35(31-49)21-23-37)30-48(28-33-12-6-4-7-13-33)29-34-14-8-5-9-15-34/h4-25,32,41,43-44,49H,3,26-31H2,1-2H3,(H2,46,47,51).

What are the key properties of ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 727.90 g/mol, XLogP of 7.70, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 5001443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).