(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide

About (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide (PubChem CID 122459905) has the molecular formula C25H26FN5O6 and a molecular weight of 511.51 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name	(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide
PubChem CID	122459905
Molecular Formula	C25H26FN5O6
Molecular Weight	511.51 g/mol
Exact Mass	511.19
IUPAC Name	(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide
SMILES	CNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)C1=O
InChI	InChI=1S/C25H26FN5O6/c1-14(22(34)28-11-15-3-5-17(26)6-4-15)29-21(33)12-31-13-37-25(23(31)35)19-8-7-18(30-24(36)27-2)9-16(19)10-20(25)32/h3-9,14H,10-13H2,1-2H3,(H,28,34)(H,29,33)(H2,27,30,36)/t14-,25+/m0/s1
InChIKey	PQSZXLGLEMVYSV-HWRSSNJWSA-N
XLogP	0.53
TPSA	145.94 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide (CID 122459905) is (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide is CNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)C1=O.

What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide?

The InChIKey is PQSZXLGLEMVYSV-HWRSSNJWSA-N. The full InChI is InChI=1S/C25H26FN5O6/c1-14(22(34)28-11-15-3-5-17(26)6-4-15)29-21(33)12-31-13-37-25(23(31)35)19-8-7-18(30-24(36)27-2)9-16(19)10-20(25)32/h3-9,14H,10-13H2,1-2H3,(H,28,34)(H,29,33)(H2,27,30,36)/t14-,25+/m0/s1.

What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide?

(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide has a molecular weight of 511.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide is sourced from PubChem (CID 122459905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).