2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

C29H30N6O5 — CID 3178307

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 3178307) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 3178307
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1
• InChI: InChI=1S/C29H30N6O5/c1-18(36)30-21-11-13-22(14-12-21)35(27(39)17-34-24-9-5-4-8-23(24)32-33-34)28(19-10-15-25(37)26(38)16-19)29(40)31-20-6-2-3-7-20/h4-5,8-16,20,28,37-38H,2-3,6-7,17H2,1H3,(H,30,36)(H,31,40)
• InChIKey: MHKOWROBOVEKIU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 149.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (CID 3178307) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1.

What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is MHKOWROBOVEKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-18(36)30-21-11-13-22(14-12-21)35(27(39)17-34-24-9-5-4-8-23(24)32-33-34)28(19-10-15-25(37)26(38)16-19)29(40)31-20-6-2-3-7-20/h4-5,8-16,20,28,37-38H,2-3,6-7,17H2,1H3,(H,30,36)(H,31,40).

What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 542.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 3178307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).