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

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

(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848554) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID	58848554
Molecular Formula	C26H37N3O6
Molecular Weight	487.60 g/mol
Exact Mass	487.27
IUPAC Name	(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
SMILES	CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCC1=O
InChI	InChI=1S/C26H37N3O6/c1-3-10-29(35-12-4-2)24(31)17-28-15-20(18-7-8-22-19(14-18)9-13-34-22)25(26(32)33)21(28)16-27-11-5-6-23(27)30/h7-8,14,20-21,25H,3-6,9-13,15-17H2,1-2H3,(H,32,33)/t20-,21+,25-/m1/s1
InChIKey	DBDOMMAZFVLBGT-TYBLODHISA-N
XLogP	2.29
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 58848554) is (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCC1=O.

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

The InChIKey is DBDOMMAZFVLBGT-TYBLODHISA-N. The full InChI is InChI=1S/C26H37N3O6/c1-3-10-29(35-12-4-2)24(31)17-28-15-20(18-7-8-22-19(14-18)9-13-34-22)25(26(32)33)21(28)16-27-11-5-6-23(27)30/h7-8,14,20-21,25H,3-6,9-13,15-17H2,1-2H3,(H,32,33)/t20-,21+,25-/m1/s1.

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

(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).