(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H23N9O9S3 — CID 88623581

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88623581) has the molecular formula C27H23N9O9S3 and a molecular weight of 713.74 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88623581
• Molecular Formula: C27H23N9O9S3
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccc(C(=O)O)c(O)c4O)c4csc(N)n4)[C@H]3SC2)n2nncc2n1
• InChI: InChI=1S/C27H23N9O9S3/c1-10-4-16(36-15(30-10)5-29-34-36)46-7-12-8-47-24-18(23(40)35(24)19(12)26(43)44)32-22(39)17(14-9-48-27(28)31-14)33-45-6-11-2-3-13(25(41)42)21(38)20(11)37/h2-5,9,18,24,37-38H,6-8H2,1H3,(H2,28,31)(H,32,39)(H,41,42)(H,43,44)/b33-17-/t18-,24-/m1/s1
• InChIKey: RPZZJKWQYSPPQN-RVVSFGJUSA-N
• XLogP: 1.03
• TPSA: 268.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88623581) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccc(C(=O)O)c(O)c4O)c4csc(N)n4)[C@H]3SC2)n2nncc2n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RPZZJKWQYSPPQN-RVVSFGJUSA-N. The full InChI is InChI=1S/C27H23N9O9S3/c1-10-4-16(36-15(30-10)5-29-34-36)46-7-12-8-47-24-18(23(40)35(24)19(12)26(43)44)32-22(39)17(14-9-48-27(28)31-14)33-45-6-11-2-3-13(25(41)42)21(38)20(11)37/h2-5,9,18,24,37-38H,6-8H2,1H3,(H2,28,31)(H,32,39)(H,41,42)(H,43,44)/b33-17-/t18-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 713.74 g/mol, XLogP of 1.03, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyltriazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88623581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).