5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H51N5O7S — CID 23398579

About 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398579) has the molecular formula C33H51N5O7S and a molecular weight of 661.87 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398579
• Molecular Formula: C33H51N5O7S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.35
• IUPAC Name: 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NC(=O)CC(C)C)cc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C33H51N5O7S/c1-8-15-37(16-9-2)33(43)26-19-25(20-28(21-26)46(44,45)36(6)7)32(42)34-29(18-24-11-13-27(39)14-12-24)30(40)22-38(10-3)35-31(41)17-23(4)5/h11-14,19-21,23,29-30,39-40H,8-10,15-18,22H2,1-7H3,(H,34,42)(H,35,41)
• InChIKey: KFVSNWMBTBYLHN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398579) is 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NC(=O)CC(C)C)cc(S(=O)(=O)N(C)C)c1.

What is the InChIKey of 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is KFVSNWMBTBYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O7S/c1-8-15-37(16-9-2)33(43)26-19-25(20-28(21-26)46(44,45)36(6)7)32(42)34-29(18-24-11-13-27(39)14-12-24)30(40)22-38(10-3)35-31(41)17-23(4)5/h11-14,19-21,23,29-30,39-40H,8-10,15-18,22H2,1-7H3,(H,34,42)(H,35,41).

What are the key properties of 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 661.87 g/mol, XLogP of 3.01, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylsulfamoyl)-1-N-[4-[ethyl-(3-methylbutanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).