tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate

C33H40N6O7 — CID 68559745

About tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate

tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate (PubChem CID 68559745) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate
• PubChem CID: 68559745
• Molecular Formula: C33H40N6O7
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1c(N)cccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc3c(c2)OCO3)cn1
• InChI: InChI=1S/C33H40N6O7/c1-33(2,3)46-31(41)29-24(34)6-4-7-25(29)37-30(40)26-10-8-22(19-35-26)20-39(13-5-12-38-14-16-43-17-15-38)32(42)36-23-9-11-27-28(18-23)45-21-44-27/h4,6-11,18-19H,5,12-17,20-21,34H2,1-3H3,(H,36,42)(H,37,40)
• InChIKey: CZMNHFJXAQEVGG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 157.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate?

The IUPAC name of tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate (CID 68559745) is tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate.

What is the SMILES notation for tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate?

The canonical SMILES for tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1c(N)cccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc3c(c2)OCO3)cn1.

What is the InChIKey of tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate?

The InChIKey is CZMNHFJXAQEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-33(2,3)46-31(41)29-24(34)6-4-7-25(29)37-30(40)26-10-8-22(19-35-26)20-39(13-5-12-38-14-16-43-17-15-38)32(42)36-23-9-11-27-28(18-23)45-21-44-27/h4,6-11,18-19H,5,12-17,20-21,34H2,1-3H3,(H,36,42)(H,37,40).

What are the key properties of tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate?

tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 632.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-6-[[5-[[1,3-benzodioxol-5-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 68559745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).