(6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H22N8O9S4 — CID 57184533

About (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57184533) has the molecular formula C16H22N8O9S4 and a molecular weight of 598.67 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57184533
• Molecular Formula: C16H22N8O9S4
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.04
• IUPAC Name: (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCSC(NC(N)=O)C(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]21
• InChI: InChI=1S/C16H22N8O9S4/c1-3-34-10(18-14(17)29)9(25)19-16(33-2)12(28)24-8(11(26)27)7(4-35-13(16)24)5-36-15-20-21-22-23(15)6-37(30,31)32/h10,13H,3-6H2,1-2H3,(H,19,25)(H,26,27)(H3,17,18,29)(H,30,31,32)/t10?,13-,16-/m0/s1
• InChIKey: BWBFALHPGXWQKB-WIXVZTRSSA-N
• XLogP: -1.93
• TPSA: 249.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57184533) is (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCSC(NC(N)=O)C(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BWBFALHPGXWQKB-WIXVZTRSSA-N. The full InChI is InChI=1S/C16H22N8O9S4/c1-3-34-10(18-14(17)29)9(25)19-16(33-2)12(28)24-8(11(26)27)7(4-35-13(16)24)5-36-15-20-21-22-23(15)6-37(30,31)32/h10,13H,3-6H2,1-2H3,(H,19,25)(H,26,27)(H3,17,18,29)(H,30,31,32)/t10?,13-,16-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 598.67 g/mol, XLogP of -1.93, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(carbamoylamino)-2-ethylsulfanylacetyl]amino]-7-methoxy-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57184533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).