(6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H27N7O12S2 — CID 70489121

About (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70489121) has the molecular formula C31H27N7O12S2 and a molecular weight of 753.73 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70489121
• Molecular Formula: C31H27N7O12S2
• Molecular Weight: 753.73 g/mol
• Exact Mass: 753.12
• IUPAC Name: (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1oc2cc(O)c(O)cc2c(=O)c1C(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C31H27N7O12S2/c1-12-21(25(43)16-7-17(39)18(40)8-19(16)50-12)26(44)32-22(13-3-5-15(6-4-13)49-9-20(41)42)27(45)33-23-28(46)38-24(30(47)48)14(10-51-29(23)38)11-52-31-34-35-36-37(31)2/h3-8,22-23,29,39-40H,9-11H2,1-2H3,(H,32,44)(H,33,45)(H,41,42)(H,47,48)/t22?,23-,29+/m1/s1
• InChIKey: UTXIMWKJWCVYAK-NFLSFXRISA-N
• XLogP: 0.50
• TPSA: 276.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.73
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70489121) is (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-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,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1oc2cc(O)c(O)cc2c(=O)c1C(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1ccc(OCC(=O)O)cc1.

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

The InChIKey is UTXIMWKJWCVYAK-NFLSFXRISA-N. The full InChI is InChI=1S/C31H27N7O12S2/c1-12-21(25(43)16-7-17(39)18(40)8-19(16)50-12)26(44)32-22(13-3-5-15(6-4-13)49-9-20(41)42)27(45)33-23-28(46)38-24(30(47)48)14(10-51-29(23)38)11-52-31-34-35-36-37(31)2/h3-8,22-23,29,39-40H,9-11H2,1-2H3,(H,32,44)(H,33,45)(H,41,42)(H,47,48)/t22?,23-,29+/m1/s1.

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

(6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 753.73 g/mol, XLogP of 0.50, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70489121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).