methane;methyl 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]benzoate

C33H36N2O7S — CID 69200099

IUPACmethane;methyl 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]benzoate
SMILESC.COC(=O)c1ccc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2)cc1
InChIInChI=1S/C32H32N2O7S.CH4/c1-21(33-16-17-40-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)39-2)31(35)29-15-14-27-19-30(29)34-42(37,38)28-5-3-4-22(18-28)20-41-27;/h3-15,18-19,21,31,33-35H,16-17,20H2,1-2H3;1H4/t21-,31-;/m0./s1
InChIKeyMHXCXPFANMTRJT-JACXDMRLSA-N
MW604.73 g/mol
LogP5.56
Rot. Bonds9

About methane;methyl 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]benzoate

methane;methyl 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]benzoate (PubChem CID 69200099) has the molecular formula C33H36N2O7S and a molecular weight of 604.73 g/mol. Its IUPAC name is methane;methyl 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]benzoate.

Molecular Properties

Compound Namemethane;methyl 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]benzoate
PubChem CID69200099
Molecular FormulaC33H36N2O7S
Molecular Weight604.73 g/mol
Exact Mass604.22
IUPAC Namemethane;methyl 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]benzoate
SMILESC.COC(=O)c1ccc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2)cc1
InChIInChI=1S/C32H32N2O7S.CH4/c1-21(33-16-17-40-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)39-2)31(35)29-15-14-27-19-30(29)34-42(37,38)28-5-3-4-22(18-28)20-41-27;/h3-15,18-19,21,31,33-35H,16-17,20H2,1-2H3;1H4/t21-,31-;/m0./s1
InChIKeyMHXCXPFANMTRJT-JACXDMRLSA-N
XLogP5.56
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;methyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 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]benzoate?
The IUPAC name of methane;methyl 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]benzoate (CID 69200099) is methane;methyl 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]benzoate.
What is the SMILES notation for methane;methyl 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]benzoate?
The canonical SMILES for methane;methyl 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]benzoate is C.COC(=O)c1ccc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccc4cc3NS(=O)(=O)c3cccc(c3)CO4)cc2)cc1.
What is the InChIKey of methane;methyl 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]benzoate?
The InChIKey is MHXCXPFANMTRJT-JACXDMRLSA-N. The full InChI is InChI=1S/C32H32N2O7S.CH4/c1-21(33-16-17-40-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)39-2)31(35)29-15-14-27-19-30(29)34-42(37,38)28-5-3-4-22(18-28)20-41-27;/h3-15,18-19,21,31,33-35H,16-17,20H2,1-2H3;1H4/t21-,31-;/m0./s1.
What are the key properties of methane;methyl 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]benzoate?
methane;methyl 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]benzoate has a molecular weight of 604.73 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 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]benzoate is sourced from PubChem (CID 69200099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).