(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide

About (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide

(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide (PubChem CID 10140714) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide.

Molecular Properties

Compound Name	(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide
PubChem CID	10140714
Molecular Formula	C26H28FN3O5
Molecular Weight	481.52 g/mol
Exact Mass	481.20
IUPAC Name	(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide
SMILES	O=C1OCC/C1=C\[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(=O)c1ccc[nH]1)Cc1ccc(F)cc1
InChI	InChI=1S/C26H28FN3O5/c27-20-5-3-16(4-6-20)12-19(15-23(31)22-2-1-9-28-22)25(33)30-21(13-17-7-10-29-24(17)32)14-18-8-11-35-26(18)34/h1-6,9,14,17,19,21,28H,7-8,10-13,15H2,(H,29,32)(H,30,33)/b18-14+/t17-,19+,21-/m1/s1
InChIKey	LCMMCVCTOCSEBU-HOOHKXMCSA-N
XLogP	2.47
TPSA	117.36 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide?

The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide (CID 10140714) is (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide.

What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide?

The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide is O=C1OCC/C1=C\[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(=O)c1ccc[nH]1)Cc1ccc(F)cc1.

What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide?

The InChIKey is LCMMCVCTOCSEBU-HOOHKXMCSA-N. The full InChI is InChI=1S/C26H28FN3O5/c27-20-5-3-16(4-6-20)12-19(15-23(31)22-2-1-9-28-22)25(33)30-21(13-17-7-10-29-24(17)32)14-18-8-11-35-26(18)34/h1-6,9,14,17,19,21,28H,7-8,10-13,15H2,(H,29,32)(H,30,33)/b18-14+/t17-,19+,21-/m1/s1.

What are the key properties of (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide?

(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide has a molecular weight of 481.52 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide is sourced from PubChem (CID 10140714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).