7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H21N3O10S3 — CID 12866375

About 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12866375) has the molecular formula C15H21N3O10S3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12866375
• Molecular Formula: C15H21N3O10S3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.04
• IUPAC Name: 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSS(=O)(=O)O)CSC21
• InChI: InChI=1S/C15H21N3O10S3/c1-28-15(17-9(19)4-2-3-8(16)11(20)21)13(24)18-10(12(22)23)7(5-29-14(15)18)6-30-31(25,26)27/h8,14H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,25,26,27)
• InChIKey: GBKBBXIMFKWXGE-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 213.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12866375) is 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSS(=O)(=O)O)CSC21.

What is the InChIKey of 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GBKBBXIMFKWXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O10S3/c1-28-15(17-9(19)4-2-3-8(16)11(20)21)13(24)18-10(12(22)23)7(5-29-14(15)18)6-30-31(25,26)27/h8,14H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,25,26,27).

What are the key properties of 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of -1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12866375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).