tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C34H52N6O8 — CID 19760126

About tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 19760126) has the molecular formula C34H52N6O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• PubChem CID: 19760126
• Molecular Formula: C34H52N6O8
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.38
• IUPAC Name: tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccnc(-c2nccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C34H52N6O8/c1-31(2,3)45-25(41)19-39(20-26(42)46-32(4,5)6)17-23-13-15-35-29(37-23)30-36-16-14-24(38-30)18-40(21-27(43)47-33(7,8)9)22-28(44)48-34(10,11)12/h13-16H,17-22H2,1-12H3
• InChIKey: UJVISKZBOLYITD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 163.24 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 19760126) is tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccnc(-c2nccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1.

What is the InChIKey of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The InChIKey is UJVISKZBOLYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O8/c1-31(2,3)45-25(41)19-39(20-26(42)46-32(4,5)6)17-23-13-15-35-29(37-23)30-36-16-14-24(38-30)18-40(21-27(43)47-33(7,8)9)22-28(44)48-34(10,11)12/h13-16H,17-22H2,1-12H3.

What are the key properties of tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 672.82 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[4-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrimidin-2-yl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 19760126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).