[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

C26H35N3O7S — CID 93301886

IUPAC[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H35N3O7S/c1-18(30)27-20-9-11-22(12-10-20)37(32,33)36-24-15-19(8-13-23(24)34-5)16-29(17-21-7-6-14-35-21)25(31)28-26(2,3)4/h8-13,15,21H,6-7,14,16-17H2,1-5H3,(H,27,30)(H,28,31)/t21-/m1/s1
InChIKeyXVOIRXUMFOOUMM-OAQYLSRUSA-N
MW533.65 g/mol
LogP3.91
Rot. Bonds9

About [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (PubChem CID 93301886) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
PubChem CID93301886
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Name[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H35N3O7S/c1-18(30)27-20-9-11-22(12-10-20)37(32,33)36-24-15-19(8-13-23(24)34-5)16-29(17-21-7-6-14-35-21)25(31)28-26(2,3)4/h8-13,15,21H,6-7,14,16-17H2,1-5H3,(H,27,30)(H,28,31)/t21-/m1/s1
InChIKeyXVOIRXUMFOOUMM-OAQYLSRUSA-N
XLogP3.91
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate with MolForge

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Related Compounds

[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301936
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate
CID 42554582
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3430924

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (CID 93301886) is [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is COc1ccc(CN(C[C@H]2CCCO2)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is XVOIRXUMFOOUMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-18(30)27-20-9-11-22(12-10-20)37(32,33)36-24-15-19(8-13-23(24)34-5)16-29(17-21-7-6-14-35-21)25(31)28-26(2,3)4/h8-13,15,21H,6-7,14,16-17H2,1-5H3,(H,27,30)(H,28,31)/t21-/m1/s1.
What are the key properties of [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 533.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93301886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).