(6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N4O7S — CID 67719760

About (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67719760) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67719760
• Molecular Formula: C23H24N4O7S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.14
• IUPAC Name: (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(NC(=O)CCC(=O)O)cc4)C3=O)CS[C@H]12
• InChI: InChI=1S/C23H24N4O7S/c24-18-21(32)27-19(23(33)34)14(11-35-22(18)27)9-13-7-8-26(20(13)31)10-12-1-3-15(4-2-12)25-16(28)5-6-17(29)30/h1-4,9,18,22H,5-8,10-11,24H2,(H,25,28)(H,29,30)(H,33,34)/t18-,22-/m1/s1
• InChIKey: MMKCFUKZDCSHHF-XMSQKQJNSA-N
• XLogP: 0.73
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67719760) is (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(NC(=O)CCC(=O)O)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MMKCFUKZDCSHHF-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H24N4O7S/c24-18-21(32)27-19(23(33)34)14(11-35-22(18)27)9-13-7-8-26(20(13)31)10-12-1-3-15(4-2-12)25-16(28)5-6-17(29)30/h1-4,9,18,22H,5-8,10-11,24H2,(H,25,28)(H,29,30)(H,33,34)/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[1-[[4-(3-carboxypropanoylamino)phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67719760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).