(6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H27N7O13S2 — CID 57012742

About (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57012742) has the molecular formula C31H27N7O13S2 and a molecular weight of 769.73 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57012742
• Molecular Formula: C31H27N7O13S2
• Molecular Weight: 769.73 g/mol
• Exact Mass: 769.11
• IUPAC Name: (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(O)cc3)(OC)[C@@H]2SC1
• InChI: InChI=1S/C31H27N7O13S2/c1-49-21(42)9-37-30(34-35-36-37)53-12-14-11-52-29-31(50-2,28(48)38(29)23(14)27(46)47)33-26(45)22(13-3-5-15(39)6-4-13)32-25(44)17-10-51-20-8-19(41)18(40)7-16(20)24(17)43/h3-8,10,22,29,39-41H,9,11-12H2,1-2H3,(H,32,44)(H,33,45)(H,46,47)/t22?,29-,31-/m0/s1
• InChIKey: YAHLBKOXXWDVLR-FHLQUELDSA-N
• XLogP: 0.05
• TPSA: 285.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.73
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57012742) is (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(NC(=O)c3coc4cc(O)c(O)cc4c3=O)c3ccc(O)cc3)(OC)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAHLBKOXXWDVLR-FHLQUELDSA-N. The full InChI is InChI=1S/C31H27N7O13S2/c1-49-21(42)9-37-30(34-35-36-37)53-12-14-11-52-29-31(50-2,28(48)38(29)23(14)27(46)47)33-26(45)22(13-3-5-15(39)6-4-13)32-25(44)17-10-51-20-8-19(41)18(40)7-16(20)24(17)43/h3-8,10,22,29,39-41H,9,11-12H2,1-2H3,(H,32,44)(H,33,45)(H,46,47)/t22?,29-,31-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 769.73 g/mol, XLogP of 0.05, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57012742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).