(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H28N2O7 — CID 68951006

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 68951006) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 68951006
• Molecular Formula: C24H28N2O7
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCC1C(c2ccc(OCC(=O)N3CCOCC3)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
• InChI: InChI=1S/C24H28N2O7/c1-3-4-17-20(22(24(30)31)26-21(17)19(14(2)27)23(26)29)15-5-7-16(8-6-15)33-13-18(28)25-9-11-32-12-10-25/h3,5-8,14,17,19,21,27H,1,4,9-13H2,2H3,(H,30,31)/t14-,17?,19-,21-/m1/s1
• InChIKey: IOJUKYJOQIZESD-KGNBNYBNSA-N
• XLogP: 1.13
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 68951006) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCC1C(c2ccc(OCC(=O)N3CCOCC3)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IOJUKYJOQIZESD-KGNBNYBNSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-3-4-17-20(22(24(30)31)26-21(17)19(14(2)27)23(26)29)15-5-7-16(8-6-15)33-13-18(28)25-9-11-32-12-10-25/h3,5-8,14,17,19,21,27H,1,4,9-13H2,2H3,(H,30,31)/t14-,17?,19-,21-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-oxo-4-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 68951006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).