ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate

C35H43N5O7S — CID 166061793

About ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate

ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate (PubChem CID 166061793) has the molecular formula C35H43N5O7S and a molecular weight of 677.82 g/mol. Its IUPAC name is ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate
• PubChem CID: 166061793
• Molecular Formula: C35H43N5O7S
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.29
• IUPAC Name: ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCN(C)Cc2ccccc2)c1C
• InChI: InChI=1S/C35H43N5O7S/c1-5-46-34(42)22-30(27-13-16-32(45-4)28(21-27)24-39-20-17-33(41)47-48(39,43)44)29-14-15-31-35(25(29)2)36-37-40(31)19-10-9-18-38(3)23-26-11-7-6-8-12-26/h6-8,11-17,21,30,41H,5,9-10,18-20,22-24H2,1-4H3
• InChIKey: RVQQHMDWQWVTET-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The IUPAC name of ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate (CID 166061793) is ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate is CCOC(=O)CC(c1ccc(OC)c(CN2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCN(C)Cc2ccccc2)c1C.

What is the InChIKey of ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The InChIKey is RVQQHMDWQWVTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O7S/c1-5-46-34(42)22-30(27-13-16-32(45-4)28(21-27)24-39-20-17-33(41)47-48(39,43)44)29-14-15-31-35(25(29)2)36-37-40(31)19-10-9-18-38(3)23-26-11-7-6-8-12-26/h6-8,11-17,21,30,41H,5,9-10,18-20,22-24H2,1-4H3.

What are the key properties of ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate has a molecular weight of 677.82 g/mol, XLogP of 5.22, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[4-[benzyl(methyl)amino]butyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 166061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).