(6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H25N3O4S2 — CID 57088721

About (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57088721) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57088721
• Molecular Formula: C29H25N3O4S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.13
• IUPAC Name: (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)C=CSC1=C(C(=O)O)N2C(=O)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C29H25N3O4S2/c30-23(33)16-17-37-22-18-38-27-24(26(34)32(27)25(22)28(35)36)31-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,24,27,31H,18H2,(H2,30,33)(H,35,36)/t24-,27+/m1/s1
• InChIKey: DCXLYPLYQNYOJV-SQHAQQRYSA-N
• XLogP: 3.88
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57088721) is (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)C=CSC1=C(C(=O)O)N2C(=O)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DCXLYPLYQNYOJV-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c30-23(33)16-17-37-22-18-38-27-24(26(34)32(27)25(22)28(35)36)31-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,24,27,31H,18H2,(H2,30,33)(H,35,36)/t24-,27+/m1/s1.

What are the key properties of (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57088721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).