tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid

C28H38N2O8S — CID 174212613

IUPACtert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid
SMILESC#CCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)OC(C)(C)C)cc1.C#CCCC(=O)O
InChIInChI=1S/C23H32N2O6S.C5H6O2/c1-5-6-11-20(26)25-32(29,30)19-15-13-18(14-16-19)22(28)24-17-10-8-7-9-12-21(27)31-23(2,3)4;1-2-3-4-5(6)7/h1,13-16H,6-12,17H2,2-4H3,(H,24,28)(H,25,26);1H,3-4H2,(H,6,7)
InChIKeyRUYKTSLTOSEYBK-UHFFFAOYSA-N
MW562.69 g/mol
LogP3.41
Rot. Bonds14

About tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid

tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid (PubChem CID 174212613) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid.

Molecular Properties

Compound Nametert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid
PubChem CID174212613
Molecular FormulaC28H38N2O8S
Molecular Weight562.69 g/mol
Exact Mass562.23
IUPAC Nametert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid
SMILESC#CCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)OC(C)(C)C)cc1.C#CCCC(=O)O
InChIInChI=1S/C23H32N2O6S.C5H6O2/c1-5-6-11-20(26)25-32(29,30)19-15-13-18(14-16-19)22(28)24-17-10-8-7-9-12-21(27)31-23(2,3)4;1-2-3-4-5(6)7/h1,13-16H,6-12,17H2,2-4H3,(H,24,28)(H,25,26);1H,3-4H2,(H,6,7)
InChIKeyRUYKTSLTOSEYBK-UHFFFAOYSA-N
XLogP3.41
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755
7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid
CID 170959681
tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
CID 170959729
5-[[4-(methylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119234298
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
5-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234754
tert-butyl oct-7-ynoate
CID 162776482
tert-butyl undec-10-ynoate
CID 134894992
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid?
The IUPAC name of tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid (CID 174212613) is tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid.
What is the SMILES notation for tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid?
The canonical SMILES for tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid is C#CCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)OC(C)(C)C)cc1.C#CCCC(=O)O.
What is the InChIKey of tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid?
The InChIKey is RUYKTSLTOSEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S.C5H6O2/c1-5-6-11-20(26)25-32(29,30)19-15-13-18(14-16-19)22(28)24-17-10-8-7-9-12-21(27)31-23(2,3)4;1-2-3-4-5(6)7/h1,13-16H,6-12,17H2,2-4H3,(H,24,28)(H,25,26);1H,3-4H2,(H,6,7).
What are the key properties of tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid?
tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid has a molecular weight of 562.69 g/mol, XLogP of 3.41, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid is sourced from PubChem (CID 174212613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).