ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate

C35H38N2O7S — CID 69203828

About ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate

ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate (PubChem CID 69203828) has the molecular formula C35H38N2O7S and a molecular weight of 630.76 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate
• PubChem CID: 69203828
• Molecular Formula: C35H38N2O7S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.24
• IUPAC Name: ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2c(C)cc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2C)cc1
• InChI: InChI=1S/C35H38N2O7S/c1-5-42-35(39)27-11-9-26(10-12-27)33-22(2)17-29(18-23(33)3)43-16-15-36-24(4)34(38)31-14-13-28-20-32(31)37-45(40,41)30-8-6-7-25(19-30)21-44-28/h6-14,17-20,24,34,36-38H,5,15-16,21H2,1-4H3/t24-,34-/m0/s1
• InChIKey: QFVGOMDLHJPCKK-WOPWWUTRSA-N
• XLogP: 5.93
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?

The IUPAC name of ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate (CID 69203828) is ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate.

What is the SMILES notation for ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?

The canonical SMILES for ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate is CCOC(=O)c1ccc(-c2c(C)cc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2C)cc1.

What is the InChIKey of ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?

The InChIKey is QFVGOMDLHJPCKK-WOPWWUTRSA-N. The full InChI is InChI=1S/C35H38N2O7S/c1-5-42-35(39)27-11-9-26(10-12-27)33-22(2)17-29(18-23(33)3)43-16-15-36-24(4)34(38)31-14-13-28-20-32(31)37-45(40,41)30-8-6-7-25(19-30)21-44-28/h6-14,17-20,24,34,36-38H,5,15-16,21H2,1-4H3/t24-,34-/m0/s1.

What are the key properties of ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?

ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate has a molecular weight of 630.76 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate is sourced from PubChem (CID 69203828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).