benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

C27H32N2O6 — CID 134990864

About benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 134990864) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 134990864
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C(CC(=O)c1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H32N2O6/c1-3-34-26(32)22(17-24(30)21-13-8-5-9-14-21)28-19(2)25(31)29-16-10-15-23(29)27(33)35-18-20-11-6-4-7-12-20/h4-9,11-14,19,22-23,28H,3,10,15-18H2,1-2H3/t19-,22?,23-/m0/s1
• InChIKey: PODPOJKVUJBKPJ-LRSMGMEUSA-N
• XLogP: 2.90
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 134990864) is benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C(CC(=O)c1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is PODPOJKVUJBKPJ-LRSMGMEUSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-34-26(32)22(17-24(30)21-13-8-5-9-14-21)28-19(2)25(31)29-16-10-15-23(29)27(33)35-18-20-11-6-4-7-12-20/h4-9,11-14,19,22-23,28H,3,10,15-18H2,1-2H3/t19-,22?,23-/m0/s1.

What are the key properties of benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134990864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).