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

C28H44N2O5 — CID 54343304

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

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54343304) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54343304
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CC(C)(C)CCC
• InChI: InChI=1S/C28H44N2O5/c1-6-12-28(4,5)17-23-26(27(32)33)22(20-9-10-24-21(16-20)11-15-34-24)18-29(23)19-25(31)30(13-7-2)35-14-8-3/h9-10,16,22-23,26H,6-8,11-15,17-19H2,1-5H3,(H,32,33)/t22-,23+,26?/m1/s1
• InChIKey: UAMWIKILZYOOQD-DBRKUKIDSA-N
• XLogP: 4.89
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 54343304) is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is UAMWIKILZYOOQD-DBRKUKIDSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-6-12-28(4,5)17-23-26(27(32)33)22(20-9-10-24-21(16-20)11-15-34-24)18-29(23)19-25(31)30(13-7-2)35-14-8-3/h9-10,16,22-23,26H,6-8,11-15,17-19H2,1-5H3,(H,32,33)/t22-,23+,26?/m1/s1.

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

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54343304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).