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

C32H31N7O4 — CID 59924655

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

benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59924655) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59924655
• Molecular Formula: C32H31N7O4
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.24
• IUPAC Name: benzyl (2R)-4-hydroxy-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]4CC(O)CN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C32H31N7O4/c1-21(23-10-6-3-7-11-23)35-31-33-15-14-29(37-31)39-20-34-26-16-24(12-13-27(26)39)36-30(41)28-17-25(40)18-38(28)32(42)43-19-22-8-4-2-5-9-22/h2-16,20-21,25,28,40H,17-19H2,1H3,(H,36,41)(H,33,35,37)/t21-,25?,28+/m0/s1
• InChIKey: APWSJWGMHZNHOD-IXYAIBQOSA-N
• XLogP: 4.70
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59924655) is benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl (2R)-4-hydroxy-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]4CC(O)CN4C(=O)OCc4ccccc4)ccc32)n1)c1ccccc1.

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

The InChIKey is APWSJWGMHZNHOD-IXYAIBQOSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-21(23-10-6-3-7-11-23)35-31-33-15-14-29(37-31)39-20-34-26-16-24(12-13-27(26)39)36-30(41)28-17-25(40)18-38(28)32(42)43-19-22-8-4-2-5-9-22/h2-16,20-21,25,28,40H,17-19H2,1H3,(H,36,41)(H,33,35,37)/t21-,25?,28+/m0/s1.

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

benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59924655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).