(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

C27H36N4O5 — CID 54054838

About (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54054838) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54054838
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ncccn1
• InChI: InChI=1S/C27H36N4O5/c1-3-13-31(36-14-4-2)25(32)18-30-17-21(19-6-8-23-20(16-19)10-15-35-23)26(27(33)34)22(30)7-9-24-28-11-5-12-29-24/h5-6,8,11-12,16,21-22,26H,3-4,7,9-10,13-15,17-18H2,1-2H3,(H,33,34)/t21-,22+,26?/m1/s1
• InChIKey: LVMWLJGEWOYFCC-SGNGHUOJSA-N
• XLogP: 3.09
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 54054838) is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ncccn1.

What is the InChIKey of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is LVMWLJGEWOYFCC-SGNGHUOJSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-3-13-31(36-14-4-2)25(32)18-30-17-21(19-6-8-23-20(16-19)10-15-35-23)26(27(33)34)22(30)7-9-24-28-11-5-12-29-24/h5-6,8,11-12,16,21-22,26H,3-4,7,9-10,13-15,17-18H2,1-2H3,(H,33,34)/t21-,22+,26?/m1/s1.

What are the key properties of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 3.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).