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

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

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848511) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID	58848511
Molecular Formula	C28H39N3O5
Molecular Weight	497.64 g/mol
Exact Mass	497.29
IUPAC Name	(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
InChI	InChI=1S/C28H39N3O5/c1-4-13-31(36-15-5-2)26(32)19-30-18-23(20-8-11-25-21(17-20)12-16-35-25)27(28(33)34)24(30)10-9-22-7-6-14-29(22)3/h6-8,11,14,17,23-24,27H,4-5,9-10,12-13,15-16,18-19H2,1-3H3,(H,33,34)/t23-,24+,27-/m1/s1
InChIKey	LHBPLJSPOPZVCV-ONBPZOJHSA-N
XLogP	3.64
TPSA	84.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.64
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 (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 58848511) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C.

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

The InChIKey is LHBPLJSPOPZVCV-ONBPZOJHSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-4-13-31(36-15-5-2)26(32)19-30-18-23(20-8-11-25-21(17-20)12-16-35-25)27(28(33)34)24(30)10-9-22-7-6-14-29(22)3/h6-8,11,14,17,23-24,27H,4-5,9-10,12-13,15-16,18-19H2,1-3H3,(H,33,34)/t23-,24+,27-/m1/s1.

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

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 497.64 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).