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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid

C41H42N2O7S — CID 69203365

IUPAC2-[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]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C41H42N2O7S/c1-26-20-34(21-27(2)39(26)32-14-12-31(13-15-32)37(41(45)46)23-29-8-5-4-6-9-29)49-19-18-42-28(3)40(44)36-17-16-33-24-38(36)43-51(47,48)35-11-7-10-30(22-35)25-50-33/h4-17,20-22,24,28,37,40,42-44H,18-19,23,25H2,1-3H3,(H,45,46)/t28-,37?,40-/m0/s1
InChIKeyLROIDTBOFROBHX-UOTWLYKNSA-N
MW706.86 g/mol
LogP7.17
Rot. Bonds12

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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid

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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid (PubChem CID 69203365) has the molecular formula C41H42N2O7S and a molecular weight of 706.86 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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[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]phenyl]-3-phenylpropanoic acid
PubChem CID69203365
Molecular FormulaC41H42N2O7S
Molecular Weight706.86 g/mol
Exact Mass706.27
IUPAC Name2-[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]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C41H42N2O7S/c1-26-20-34(21-27(2)39(26)32-14-12-31(13-15-32)37(41(45)46)23-29-8-5-4-6-9-29)49-19-18-42-28(3)40(44)36-17-16-33-24-38(36)43-51(47,48)35-11-7-10-30(22-35)25-50-33/h4-17,20-22,24,28,37,40,42-44H,18-19,23,25H2,1-3H3,(H,45,46)/t28-,37?,40-/m0/s1
InChIKeyLROIDTBOFROBHX-UOTWLYKNSA-N
XLogP7.17
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.86
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid with MolForge

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Related Compounds

benzyl 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 69202354
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
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
2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203359
2-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
CID 79392076
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332

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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid?
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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid (CID 69203365) 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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid.
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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid?
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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid is Cc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1.
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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is LROIDTBOFROBHX-UOTWLYKNSA-N. The full InChI is InChI=1S/C41H42N2O7S/c1-26-20-34(21-27(2)39(26)32-14-12-31(13-15-32)37(41(45)46)23-29-8-5-4-6-9-29)49-19-18-42-28(3)40(44)36-17-16-33-24-38(36)43-51(47,48)35-11-7-10-30(22-35)25-50-33/h4-17,20-22,24,28,37,40,42-44H,18-19,23,25H2,1-3H3,(H,45,46)/t28-,37?,40-/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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid?
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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 706.86 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 69203365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).