(6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N7O8S3 — CID 88789679

About (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789679) has the molecular formula C14H15N7O8S3 and a molecular weight of 505.52 g/mol. Its IUPAC name is (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789679
• Molecular Formula: C14H15N7O8S3
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.01
• IUPAC Name: (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CC#N)C(=O)N2C(C(=O)O)=C(C(CS(=O)(=O)O)Sc3nn[nH]n3)CS[C@H]21
• InChI: InChI=1S/C14H15N7O8S3/c1-29-14(16-8(22)2-3-15)11(25)21-9(10(23)24)6(4-30-12(14)21)7(5-32(26,27)28)31-13-17-19-20-18-13/h7,12H,2,4-5H2,1H3,(H,16,22)(H,23,24)(H,26,27,28)(H,17,18,19,20)/t7?,12-,14-/m0/s1
• InChIKey: KBLYDJQIHWYZCR-GBAJIHNKSA-N
• XLogP: -1.83
• TPSA: 228.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789679) is (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CC#N)C(=O)N2C(C(=O)O)=C(C(CS(=O)(=O)O)Sc3nn[nH]n3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KBLYDJQIHWYZCR-GBAJIHNKSA-N. The full InChI is InChI=1S/C14H15N7O8S3/c1-29-14(16-8(22)2-3-15)11(25)21-9(10(23)24)6(4-30-12(14)21)7(5-32(26,27)28)31-13-17-19-20-18-13/h7,12H,2,4-5H2,1H3,(H,16,22)(H,23,24)(H,26,27,28)(H,17,18,19,20)/t7?,12-,14-/m0/s1.

What are the key properties of (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 505.52 g/mol, XLogP of -1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(2-cyanoacetyl)amino]-7-methoxy-8-oxo-3-[2-sulfo-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88789679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).