2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

C32H36N6O6S — CID 3178326

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 3178326) has the molecular formula C32H36N6O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 3178326
• Molecular Formula: C32H36N6O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.24
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C32H36N6O6S/c39-28-17-12-22(20-29(28)40)31(32(42)33-23-8-2-1-3-9-23)38(30(41)21-37-27-11-5-4-10-26(27)34-35-37)24-13-15-25(16-14-24)45(43,44)36-18-6-7-19-36/h4-5,10-17,20,23,31,39-40H,1-3,6-9,18-19,21H2,(H,33,42)
• InChIKey: UDFRREZVZDZFSR-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 157.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (CID 3178326) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is UDFRREZVZDZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6S/c39-28-17-12-22(20-29(28)40)31(32(42)33-23-8-2-1-3-9-23)38(30(41)21-37-27-11-5-4-10-26(27)34-35-37)24-13-15-25(16-14-24)45(43,44)36-18-6-7-19-36/h4-5,10-17,20,23,31,39-40H,1-3,6-9,18-19,21H2,(H,33,42).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 632.74 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 3178326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).