tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate

C36H44N6O4 — CID 23248044

About tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate

tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 23248044) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
• PubChem CID: 23248044
• Molecular Formula: C36H44N6O4
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.34
• IUPAC Name: tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(Cc1ccccn1)Cc1cccc(-c2cccc(CN(CC(=O)OC(C)(C)C)Cc3ccccn3)n2)n1
• InChI: InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)25-41(21-27-13-7-9-19-37-27)23-29-15-11-17-31(39-29)32-18-12-16-30(40-32)24-42(22-28-14-8-10-20-38-28)26-34(44)46-36(4,5)6/h7-20H,21-26H2,1-6H3
• InChIKey: AAKBYSVKYXMBBF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate (CID 23248044) is tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccn1)Cc1cccc(-c2cccc(CN(CC(=O)OC(C)(C)C)Cc3ccccn3)n2)n1.

What is the InChIKey of tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate?

The InChIKey is AAKBYSVKYXMBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)25-41(21-27-13-7-9-19-37-27)23-29-15-11-17-31(39-29)32-18-12-16-30(40-32)24-42(22-28-14-8-10-20-38-28)26-34(44)46-36(4,5)6/h7-20H,21-26H2,1-6H3.

What are the key properties of tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate?

tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 624.79 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 23248044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).