methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate

C28H30N6O4 — CID 3198563

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate (PubChem CID 3198563) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate
• PubChem CID: 3198563
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccncc2)cc1
• InChI: InChI=1S/C28H30N6O4/c1-19(2)12-17-30-27(36)26(20-13-15-29-16-14-20)34(22-10-8-21(9-11-22)28(37)38-3)25(35)18-33-24-7-5-4-6-23(24)31-32-33/h4-11,13-16,19,26H,12,17-18H2,1-3H3,(H,30,36)
• InChIKey: RATCMMFNMWAQLT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate (CID 3198563) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccncc2)cc1.

What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate?

The InChIKey is RATCMMFNMWAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-19(2)12-17-30-27(36)26(20-13-15-29-16-14-20)34(22-10-8-21(9-11-22)28(37)38-3)25(35)18-33-24-7-5-4-6-23(24)31-32-33/h4-11,13-16,19,26H,12,17-18H2,1-3H3,(H,30,36).

What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate?

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate has a molecular weight of 514.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate is sourced from PubChem (CID 3198563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).