3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid

C54H66Cl4N4O13S3 — CID 158374720

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid (PubChem CID 158374720) has the molecular formula C54H66Cl4N4O13S3 and a molecular weight of 1217.15 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
• PubChem CID: 158374720
• Molecular Formula: C54H66Cl4N4O13S3
• Molecular Weight: 1217.15 g/mol
• Exact Mass: 1214.25
• IUPAC Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
• SMILES: COC(=O)C(N)Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.CS(=O)(=O)CCCCC1(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1.CSCS(=O)(=O)CCCCC1(C(=O)O)CCC1
• InChI: InChI=1S/C26H30Cl2N2O6S.C17H16Cl2N2O3.C11H20O4S2/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28;1-24-17(23)14(20)9-10-5-7-11(8-6-10)21-16(22)15-12(18)3-2-4-13(15)19;1-16-9-17(14,15)8-3-2-5-11(10(12)13)6-4-7-11/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33);2-8,14H,9,20H2,1H3,(H,21,22);2-9H2,1H3,(H,12,13)
• InChIKey: GVAXHKQKJOOHTE-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 282.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.15
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid (CID 158374720) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid is COC(=O)C(N)Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.CS(=O)(=O)CCCCC1(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1.CSCS(=O)(=O)CCCCC1(C(=O)O)CCC1.

What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?

The InChIKey is GVAXHKQKJOOHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6S.C17H16Cl2N2O3.C11H20O4S2/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28;1-24-17(23)14(20)9-10-5-7-11(8-6-10)21-16(22)15-12(18)3-2-4-13(15)19;1-16-9-17(14,15)8-3-2-5-11(10(12)13)6-4-7-11/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33);2-8,14H,9,20H2,1H3,(H,21,22);2-9H2,1H3,(H,12,13).

What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid?

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid has a molecular weight of 1217.15 g/mol, XLogP of 10.18, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 158374720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).