2-[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]phenyl]phenoxy]butanoic acid;methane

C35H40N2O8S — CID 69202977

About 2-[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]phenyl]phenoxy]butanoic acid;methane

2-[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]phenyl]phenoxy]butanoic acid;methane (PubChem CID 69202977) has the molecular formula C35H40N2O8S and a molecular weight of 648.78 g/mol. Its IUPAC name is 2-[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]phenyl]phenoxy]butanoic acid;methane.

Molecular Properties

• Compound Name: 2-[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]phenyl]phenoxy]butanoic acid;methane
• PubChem CID: 69202977
• Molecular Formula: C35H40N2O8S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.25
• IUPAC Name: 2-[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]phenyl]phenoxy]butanoic acid;methane
• SMILES: C.CCC(Oc1ccc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2)cc1)C(=O)O
• InChI: InChI=1S/C34H36N2O8S.CH4/c1-3-32(34(38)39)44-27-13-9-25(10-14-27)24-7-11-26(12-8-24)42-18-17-35-22(2)33(37)30-16-15-28-20-31(30)36-45(40,41)29-6-4-5-23(19-29)21-43-28;/h4-16,19-20,22,32-33,35-37H,3,17-18,21H2,1-2H3,(H,38,39);1H4/t22-,32?,33-;/m0./s1
• InChIKey: DNABSOXFJGGTDU-FHRDNGCBSA-N
• XLogP: 6.02
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
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 2-[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]phenyl]phenoxy]butanoic acid;methane?

The IUPAC name of 2-[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]phenyl]phenoxy]butanoic acid;methane (CID 69202977) is 2-[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]phenyl]phenoxy]butanoic acid;methane.

What is the SMILES notation for 2-[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]phenyl]phenoxy]butanoic acid;methane?

The canonical SMILES for 2-[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]phenyl]phenoxy]butanoic acid;methane is C.CCC(Oc1ccc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2)cc1)C(=O)O.

What is the InChIKey of 2-[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]phenyl]phenoxy]butanoic acid;methane?

The InChIKey is DNABSOXFJGGTDU-FHRDNGCBSA-N. The full InChI is InChI=1S/C34H36N2O8S.CH4/c1-3-32(34(38)39)44-27-13-9-25(10-14-27)24-7-11-26(12-8-24)42-18-17-35-22(2)33(37)30-16-15-28-20-31(30)36-45(40,41)29-6-4-5-23(19-29)21-43-28;/h4-16,19-20,22,32-33,35-37H,3,17-18,21H2,1-2H3,(H,38,39);1H4/t22-,32?,33-;/m0./s1.

What are the key properties of 2-[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]phenyl]phenoxy]butanoic acid;methane?

2-[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]phenyl]phenoxy]butanoic acid;methane has a molecular weight of 648.78 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]phenyl]phenoxy]butanoic acid;methane is sourced from PubChem (CID 69202977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).