(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70394338) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	70394338
Molecular Formula	C20H20N2O7S
Molecular Weight	432.45 g/mol
Exact Mass	432.10
IUPAC Name	(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc(CN4C(=O)CCC4=O)cc3)S[C@H]12
InChI	InChI=1S/C20H20N2O7S/c1-10(23)16-18(26)22-17(20(27)28)13(30-19(16)22)9-29-12-4-2-11(3-5-12)8-21-14(24)6-7-15(21)25/h2-5,10,16,19,23H,6-9H2,1H3,(H,27,28)/t10-,16+,19-/m1/s1
InChIKey	RKUBZHULXHEDJS-ULMSCDGUSA-N
XLogP	0.92
TPSA	124.45 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70394338) is (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc(CN4C(=O)CCC4=O)cc3)S[C@H]12.

What is the InChIKey of (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RKUBZHULXHEDJS-ULMSCDGUSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-10(23)16-18(26)22-17(20(27)28)13(30-19(16)22)9-29-12-4-2-11(3-5-12)8-21-14(24)6-7-15(21)25/h2-5,10,16,19,23H,6-9H2,1H3,(H,27,28)/t10-,16+,19-/m1/s1.

What are the key properties of (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70394338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).