7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid

C23H31N3O7S — CID 170959681

IUPAC7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid
SMILESCC1=CC1C(=O)NCCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)O)cc1
InChIInChI=1S/C23H31N3O7S/c1-16-15-19(16)23(31)25-14-6-7-20(27)26-34(32,33)18-11-9-17(10-12-18)22(30)24-13-5-3-2-4-8-21(28)29/h9-12,15,19H,2-8,13-14H2,1H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyBKGMGQUXBQLHCA-UHFFFAOYSA-N
MW493.58 g/mol
LogP1.73
Rot. Bonds15

About 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid

7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid (PubChem CID 170959681) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid
PubChem CID170959681
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Name7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid
SMILESCC1=CC1C(=O)NCCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)O)cc1
InChIInChI=1S/C23H31N3O7S/c1-16-15-19(16)23(31)25-14-6-7-20(27)26-34(32,33)18-11-9-17(10-12-18)22(30)24-13-5-3-2-4-8-21(28)29/h9-12,15,19H,2-8,13-14H2,1H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyBKGMGQUXBQLHCA-UHFFFAOYSA-N
XLogP1.73
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid with MolForge

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Related Compounds

5-[[4-(methylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119234298
6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755
tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid
CID 174212613
5-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234754
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
5-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234171
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid?
The IUPAC name of 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid (CID 170959681) is 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid is CC1=CC1C(=O)NCCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid?
The InChIKey is BKGMGQUXBQLHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-16-15-19(16)23(31)25-14-6-7-20(27)26-34(32,33)18-11-9-17(10-12-18)22(30)24-13-5-3-2-4-8-21(28)29/h9-12,15,19H,2-8,13-14H2,1H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29).
What are the key properties of 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid?
7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid has a molecular weight of 493.58 g/mol, XLogP of 1.73, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-[(2-methylcycloprop-2-ene-1-carbonyl)amino]butanoylsulfamoyl]benzoyl]amino]heptanoic acid is sourced from PubChem (CID 170959681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).