benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C27H31N3O5 — CID 58726377

About benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726377) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726377
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-22(16-19-11-13-20(17-28)14-12-19)24(31)30-15-7-10-23(30)25(32)34-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,22-23H,7,10,15-16,18H2,1-3H3,(H,29,33)/t22-,23+/m0/s1
• InChIKey: VHUUFJCYQOWXMY-XZOQPEGZSA-N
• XLogP: 3.73
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 58726377) is benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is VHUUFJCYQOWXMY-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-22(16-19-11-13-20(17-28)14-12-19)24(31)30-15-7-10-23(30)25(32)34-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,22-23H,7,10,15-16,18H2,1-3H3,(H,29,33)/t22-,23+/m0/s1.

What are the key properties of benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).