benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C32H31N7O3 — CID 18342821

About benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 18342821) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 18342821
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C32H31N7O3/c1-22(24-11-6-3-7-12-24)35-31-33-17-16-29(37-31)39-21-34-26-19-25(14-15-27(26)39)36-30(40)28-13-8-18-38(28)32(41)42-20-23-9-4-2-5-10-23/h2-7,9-12,14-17,19,21-22,28H,8,13,18,20H2,1H3,(H,36,40)(H,33,35,37)/t22-,28-/m0/s1
• InChIKey: QWWCUYBUZALOHD-DWACAAAGSA-N
• XLogP: 5.73
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 18342821) is benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is QWWCUYBUZALOHD-DWACAAAGSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-22(24-11-6-3-7-12-24)35-31-33-17-16-29(37-31)39-21-34-26-19-25(14-15-27(26)39)36-30(40)28-13-8-18-38(28)32(41)42-20-23-9-4-2-5-10-23/h2-7,9-12,14-17,19,21-22,28H,8,13,18,20H2,1H3,(H,36,40)(H,33,35,37)/t22-,28-/m0/s1.

What are the key properties of benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18342821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).