butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

C30H36N2O6S — CID 43891282

IUPACbutyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cc(C(C)C)ccc2OC)cc1
InChIInChI=1S/C30H36N2O6S/c1-5-6-18-38-30(34)23-12-15-25(16-13-23)31-29(33)26(19-22-10-8-7-9-11-22)32-39(35,36)28-20-24(21(2)3)14-17-27(28)37-4/h7-17,20-21,26,32H,5-6,18-19H2,1-4H3,(H,31,33)
InChIKeyQKEHHXXHLBGFRG-UHFFFAOYSA-N
MW552.69 g/mol
LogP5.30
Rot. Bonds13

About butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 43891282) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
PubChem CID43891282
Molecular FormulaC30H36N2O6S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC Namebutyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cc(C(C)C)ccc2OC)cc1
InChIInChI=1S/C30H36N2O6S/c1-5-6-18-38-30(34)23-12-15-25(16-13-23)31-29(33)26(19-22-10-8-7-9-11-22)32-39(35,36)28-20-24(21(2)3)14-17-27(28)37-4/h7-17,20-21,26,32H,5-6,18-19H2,1-4H3,(H,31,33)
InChIKeyQKEHHXXHLBGFRG-UHFFFAOYSA-N
XLogP5.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28542875
N-(2-ethylphenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891209
N-tert-butyl-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891174
N-(2-chlorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891216
4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28542878
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 43871505
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 43891365
dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94861067
N-(furan-2-ylmethyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891194
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28539840
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 28542725

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (CID 43891282) is butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cc(C(C)C)ccc2OC)cc1.
What is the InChIKey of butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is QKEHHXXHLBGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-5-6-18-38-30(34)23-12-15-25(16-13-23)31-29(33)26(19-22-10-8-7-9-11-22)32-39(35,36)28-20-24(21(2)3)14-17-27(28)37-4/h7-17,20-21,26,32H,5-6,18-19H2,1-4H3,(H,31,33).
What are the key properties of butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 552.69 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 43891282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).