(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N3O10S — CID 22793544

About (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22793544) has the molecular formula C23H23N3O10S and a molecular weight of 533.52 g/mol. Its IUPAC name is (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22793544
• Molecular Formula: C23H23N3O10S
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.11
• IUPAC Name: (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(N)CCC2(C(=O)O)C(=O)c3ccccc3C2=O)C(=O)N2C(C(=O)O)=C(CO)CS[C@H]21
• InChI: InChI=1S/C23H23N3O10S/c1-36-23(19(33)26-14(18(31)32)10(8-27)9-37-20(23)26)25-17(30)13(24)6-7-22(21(34)35)15(28)11-4-2-3-5-12(11)16(22)29/h2-5,13,20,27H,6-9,24H2,1H3,(H,25,30)(H,31,32)(H,34,35)/t13?,20-,23-/m0/s1
• InChIKey: IRFIRUZSQMEHJB-ZXKZWWFOSA-N
• XLogP: -1.05
• TPSA: 213.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22793544) is (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(N)CCC2(C(=O)O)C(=O)c3ccccc3C2=O)C(=O)N2C(C(=O)O)=C(CO)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IRFIRUZSQMEHJB-ZXKZWWFOSA-N. The full InChI is InChI=1S/C23H23N3O10S/c1-36-23(19(33)26-14(18(31)32)10(8-27)9-37-20(23)26)25-17(30)13(24)6-7-22(21(34)35)15(28)11-4-2-3-5-12(11)16(22)29/h2-5,13,20,27H,6-9,24H2,1H3,(H,25,30)(H,31,32)(H,34,35)/t13?,20-,23-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 533.52 g/mol, XLogP of -1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22793544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).