1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate

C37H42N8O4 — CID 18342843

About 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 18342843) has the molecular formula C37H42N8O4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate
• PubChem CID: 18342843
• Molecular Formula: C37H42N8O4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.33
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(NCC4CN(C(=O)OC(C)(C)C)CCN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C37H42N8O4/c1-26(28-13-9-6-10-14-28)41-34-38-18-17-33(42-34)45-25-40-31-21-29(15-16-32(31)45)39-22-30-23-43(35(46)49-37(2,3)4)19-20-44(30)36(47)48-24-27-11-7-5-8-12-27/h5-18,21,25-26,30,39H,19-20,22-24H2,1-4H3,(H,38,41,42)/t26-,30?/m0/s1
• InChIKey: IDOCVASINMPVRD-PKMDPOOCSA-N
• XLogP: 6.66
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate (CID 18342843) is 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate is C[C@H](Nc1nccc(-n2cnc3cc(NCC4CN(C(=O)OC(C)(C)C)CCN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate?

The InChIKey is IDOCVASINMPVRD-PKMDPOOCSA-N. The full InChI is InChI=1S/C37H42N8O4/c1-26(28-13-9-6-10-14-28)41-34-38-18-17-33(42-34)45-25-40-31-21-29(15-16-32(31)45)39-22-30-23-43(35(46)49-37(2,3)4)19-20-44(30)36(47)48-24-27-11-7-5-8-12-27/h5-18,21,25-26,30,39H,19-20,22-24H2,1-4H3,(H,38,41,42)/t26-,30?/m0/s1.

What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate?

1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 662.80 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-tert-butyl 2-[[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 18342843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).