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]benzoic acid

C31H30N2O7S — CID 69199761

IUPAC4-[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]benzoic acid
SMILESC[C@H](NCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](O)c1ccc2cc1NS(=O)(=O)c1cccc(c1)CO2
InChIInChI=1S/C31H30N2O7S/c1-20(32-15-16-39-25-11-9-23(10-12-25)22-5-7-24(8-6-22)31(35)36)30(34)28-14-13-26-18-29(28)33-41(37,38)27-4-2-3-21(17-27)19-40-26/h2-14,17-18,20,30,32-34H,15-16,19H2,1H3,(H,35,36)/t20-,30-/m0/s1
InChIKeyLCKGZYAMXHHPLJ-WRGVRERRSA-N
MW574.66 g/mol
LogP4.84
Rot. Bonds9

About 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]benzoic acid

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]benzoic acid (PubChem CID 69199761) has the molecular formula C31H30N2O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID69199761
Molecular FormulaC31H30N2O7S
Molecular Weight574.66 g/mol
Exact Mass574.18
IUPAC Name4-[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]benzoic acid
SMILESC[C@H](NCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](O)c1ccc2cc1NS(=O)(=O)c1cccc(c1)CO2
InChIInChI=1S/C31H30N2O7S/c1-20(32-15-16-39-25-11-9-23(10-12-25)22-5-7-24(8-6-22)31(35)36)30(34)28-14-13-26-18-29(28)33-41(37,38)27-4-2-3-21(17-27)19-40-26/h2-14,17-18,20,30,32-34H,15-16,19H2,1H3,(H,35,36)/t20-,30-/m0/s1
InChIKeyLCKGZYAMXHHPLJ-WRGVRERRSA-N
XLogP4.84
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 69199761) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is C[C@H](NCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](O)c1ccc2cc1NS(=O)(=O)c1cccc(c1)CO2.
What is the InChIKey of 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]benzoic acid?
The InChIKey is LCKGZYAMXHHPLJ-WRGVRERRSA-N. The full InChI is InChI=1S/C31H30N2O7S/c1-20(32-15-16-39-25-11-9-23(10-12-25)22-5-7-24(8-6-22)31(35)36)30(34)28-14-13-26-18-29(28)33-41(37,38)27-4-2-3-21(17-27)19-40-26/h2-14,17-18,20,30,32-34H,15-16,19H2,1H3,(H,35,36)/t20-,30-/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 574.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 69199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).