[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate

C33H41N3O6 — CID 18626036

About [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate

[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate (PubChem CID 18626036) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
• PubChem CID: 18626036
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
• SMILES: CCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)C(=O)ONCC(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H41N3O6/c1-6-25(32(39)42-36-22-23(2)31(38)41-33(3,4)5)21-24-10-16-28(17-11-24)40-20-19-35-30(37)27-14-12-26(13-15-27)29-9-7-8-18-34-29/h7-18,23,25,36H,6,19-22H2,1-5H3,(H,35,37)
• InChIKey: RAXCGKDTJNMDRK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The IUPAC name of [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate (CID 18626036) is [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate.

What is the SMILES notation for [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The canonical SMILES for [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate is CCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)C(=O)ONCC(C)C(=O)OC(C)(C)C.

What is the InChIKey of [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The InChIKey is RAXCGKDTJNMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-6-25(32(39)42-36-22-23(2)31(38)41-33(3,4)5)21-24-10-16-28(17-11-24)40-20-19-35-30(37)27-14-12-26(13-15-27)29-9-7-8-18-34-29/h7-18,23,25,36H,6,19-22H2,1-5H3,(H,35,37).

What are the key properties of [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate has a molecular weight of 575.71 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 18626036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).